----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 00:47:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.748972080277740 0.000000000000000 0.000000000000000 b -1.874486040138870 3.246705059599117 0.000000000000000 c 0.000000000000000 0.000000000000000 13.190750690000000 Atomic positions (fractional): *1 Dy 0.33333333333333 0.66666666666667 0.10798140171924 162.500 2 Dy 0.33333333333333 0.66666666666667 0.39201859828076 162.500 3 Dy 0.66666666666667 0.33333333333333 0.60798140171924 162.500 4 Dy 0.66666666666667 0.33333333333333 0.89201859828076 162.500 *5 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 6 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 *7 O 0.33333333333333 0.66666666666667 0.93530621364562 15.999 8 O 0.33333333333333 0.66666666666667 0.56469378635438 15.999 9 O 0.66666666666667 0.33333333333333 0.06469378635438 15.999 10 O 0.66666666666667 0.33333333333333 0.43530621364562 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.748972080277740 0.000000000000000 0.000000000000000 b -1.874486040138870 3.246705059599117 0.000000000000000 c 0.000000000000000 0.000000000000000 13.190750690000000 Atomic positions (fractional): *1 Dy 0.33333333333333 0.66666666666667 0.10798140171924 162.500 > 1 2 Dy 0.33333333333333 0.66666666666667 0.39201859828076 162.500 > 2 3 Dy 0.66666666666667 0.33333333333333 0.60798140171924 162.500 > 3 4 Dy 0.66666666666667 0.33333333333333 0.89201859828076 162.500 > 4 *5 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 5 6 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 6 *7 O 0.33333333333333 0.66666666666667 0.93530621364562 15.999 > 7 8 O 0.33333333333333 0.66666666666667 0.56469378635438 15.999 > 8 9 O 0.66666666666667 0.33333333333333 0.06469378635438 15.999 > 9 10 O 0.66666666666667 0.33333333333333 0.43530621364562 15.999 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.246916240833221 0.000000000000000 0.000000000000000 b -5.623458120416610 9.740115178797351 0.000000000000000 c 0.000000000000000 0.000000000000000 13.190750690000000 Atomic positions (fractional): *1 Dy 0.11111111111111 0.22222222222222 0.10798140171924 162.500 > 1 2 Dy 0.44444444444444 0.22222222222222 0.10798140171924 162.500 > 1 3 Dy 0.77777777777778 0.22222222222222 0.10798140171924 162.500 > 1 4 Dy 0.11111111111111 0.55555555555556 0.10798140171924 162.500 > 1 5 Dy 0.44444444444444 0.55555555555556 0.10798140171924 162.500 > 1 6 Dy 0.77777777777778 0.55555555555556 0.10798140171924 162.500 > 1 7 Dy 0.11111111111111 0.88888888888889 0.10798140171924 162.500 > 1 8 Dy 0.44444444444444 0.88888888888889 0.10798140171924 162.500 > 1 9 Dy 0.77777777777778 0.88888888888889 0.10798140171924 162.500 > 1 10 Dy 0.11111111111111 0.22222222222222 0.39201859828076 162.500 > 2 11 Dy 0.44444444444444 0.22222222222222 0.39201859828076 162.500 > 2 12 Dy 0.77777777777778 0.22222222222222 0.39201859828076 162.500 > 2 13 Dy 0.11111111111111 0.55555555555556 0.39201859828076 162.500 > 2 14 Dy 0.44444444444444 0.55555555555556 0.39201859828076 162.500 > 2 15 Dy 0.77777777777778 0.55555555555556 0.39201859828076 162.500 > 2 16 Dy 0.11111111111111 0.88888888888889 0.39201859828076 162.500 > 2 17 Dy 0.44444444444444 0.88888888888889 0.39201859828076 162.500 > 2 18 Dy 0.77777777777778 0.88888888888889 0.39201859828076 162.500 > 2 19 Dy 0.22222222222222 0.11111111111111 0.60798140171924 162.500 > 3 20 Dy 0.55555555555556 0.11111111111111 0.60798140171924 162.500 > 3 21 Dy 0.88888888888889 0.11111111111111 0.60798140171924 162.500 > 3 22 Dy 0.22222222222222 0.44444444444444 0.60798140171924 162.500 > 3 23 Dy 0.55555555555556 0.44444444444444 0.60798140171924 162.500 > 3 24 Dy 0.88888888888889 0.44444444444444 0.60798140171924 162.500 > 3 25 Dy 0.22222222222222 0.77777777777778 0.60798140171924 162.500 > 3 26 Dy 0.55555555555556 0.77777777777778 0.60798140171924 162.500 > 3 27 Dy 0.88888888888889 0.77777777777778 0.60798140171924 162.500 > 3 28 Dy 0.22222222222222 0.11111111111111 0.89201859828076 162.500 > 4 29 Dy 0.55555555555556 0.11111111111111 0.89201859828076 162.500 > 4 30 Dy 0.88888888888889 0.11111111111111 0.89201859828076 162.500 > 4 31 Dy 0.22222222222222 0.44444444444444 0.89201859828076 162.500 > 4 32 Dy 0.55555555555556 0.44444444444444 0.89201859828076 162.500 > 4 33 Dy 0.88888888888889 0.44444444444444 0.89201859828076 162.500 > 4 34 Dy 0.22222222222222 0.77777777777778 0.89201859828076 162.500 > 4 35 Dy 0.55555555555556 0.77777777777778 0.89201859828076 162.500 > 4 36 Dy 0.88888888888889 0.77777777777778 0.89201859828076 162.500 > 4 *37 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 5 38 S 0.33333333333333 0.00000000000000 0.75000000000000 32.065 > 5 39 S 0.66666666666667 0.00000000000000 0.75000000000000 32.065 > 5 40 S 0.00000000000000 0.33333333333333 0.75000000000000 32.065 > 5 41 S 0.33333333333333 0.33333333333333 0.75000000000000 32.065 > 5 42 S 0.66666666666667 0.33333333333333 0.75000000000000 32.065 > 5 43 S 0.00000000000000 0.66666666666667 0.75000000000000 32.065 > 5 44 S 0.33333333333333 0.66666666666667 0.75000000000000 32.065 > 5 45 S 0.66666666666667 0.66666666666667 0.75000000000000 32.065 > 5 46 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 6 47 S 0.33333333333333 0.00000000000000 0.25000000000000 32.065 > 6 48 S 0.66666666666667 0.00000000000000 0.25000000000000 32.065 > 6 49 S 0.00000000000000 0.33333333333333 0.25000000000000 32.065 > 6 50 S 0.33333333333333 0.33333333333333 0.25000000000000 32.065 > 6 51 S 0.66666666666667 0.33333333333333 0.25000000000000 32.065 > 6 52 S 0.00000000000000 0.66666666666667 0.25000000000000 32.065 > 6 53 S 0.33333333333333 0.66666666666667 0.25000000000000 32.065 > 6 54 S 0.66666666666667 0.66666666666667 0.25000000000000 32.065 > 6 *55 O 0.11111111111111 0.22222222222222 0.93530621364562 15.999 > 7 56 O 0.44444444444444 0.22222222222222 0.93530621364562 15.999 > 7 57 O 0.77777777777778 0.22222222222222 0.93530621364562 15.999 > 7 58 O 0.11111111111111 0.55555555555556 0.93530621364562 15.999 > 7 59 O 0.44444444444444 0.55555555555556 0.93530621364562 15.999 > 7 60 O 0.77777777777778 0.55555555555556 0.93530621364562 15.999 > 7 61 O 0.11111111111111 0.88888888888889 0.93530621364562 15.999 > 7 62 O 0.44444444444444 0.88888888888889 0.93530621364562 15.999 > 7 63 O 0.77777777777778 0.88888888888889 0.93530621364562 15.999 > 7 64 O 0.11111111111111 0.22222222222222 0.56469378635438 15.999 > 8 65 O 0.44444444444444 0.22222222222222 0.56469378635438 15.999 > 8 66 O 0.77777777777778 0.22222222222222 0.56469378635438 15.999 > 8 67 O 0.11111111111111 0.55555555555556 0.56469378635438 15.999 > 8 68 O 0.44444444444444 0.55555555555556 0.56469378635438 15.999 > 8 69 O 0.77777777777778 0.55555555555556 0.56469378635438 15.999 > 8 70 O 0.11111111111111 0.88888888888889 0.56469378635438 15.999 > 8 71 O 0.44444444444444 0.88888888888889 0.56469378635438 15.999 > 8 72 O 0.77777777777778 0.88888888888889 0.56469378635438 15.999 > 8 73 O 0.22222222222222 0.11111111111111 0.06469378635438 15.999 > 9 74 O 0.55555555555556 0.11111111111111 0.06469378635438 15.999 > 9 75 O 0.88888888888889 0.11111111111111 0.06469378635438 15.999 > 9 76 O 0.22222222222222 0.44444444444444 0.06469378635438 15.999 > 9 77 O 0.55555555555556 0.44444444444444 0.06469378635438 15.999 > 9 78 O 0.88888888888889 0.44444444444444 0.06469378635438 15.999 > 9 79 O 0.22222222222222 0.77777777777778 0.06469378635438 15.999 > 9 80 O 0.55555555555556 0.77777777777778 0.06469378635438 15.999 > 9 81 O 0.88888888888889 0.77777777777778 0.06469378635438 15.999 > 9 82 O 0.22222222222222 0.11111111111111 0.43530621364562 15.999 > 10 83 O 0.55555555555556 0.11111111111111 0.43530621364562 15.999 > 10 84 O 0.88888888888889 0.11111111111111 0.43530621364562 15.999 > 10 85 O 0.22222222222222 0.44444444444444 0.43530621364562 15.999 > 10 86 O 0.55555555555556 0.44444444444444 0.43530621364562 15.999 > 10 87 O 0.88888888888889 0.44444444444444 0.43530621364562 15.999 > 10 88 O 0.22222222222222 0.77777777777778 0.43530621364562 15.999 > 10 89 O 0.55555555555556 0.77777777777778 0.43530621364562 15.999 > 10 90 O 0.88888888888889 0.77777777777778 0.43530621364562 15.999 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3306935 0.0000000 0.0000000 0.0000000 5.3306935 0.0000000 0.0000000 0.0000000 5.2435337 -------------------------- Born effective charges -------------------------- 1 Dy 3.7047932 0.0000000 0.0000000 0.0000000 3.7047932 0.0000000 0.0000000 0.0000000 3.8748808 2 Dy 3.7047932 0.0000000 0.0000000 0.0000000 3.7047932 0.0000000 0.0000000 0.0000000 3.8748808 3 Dy 3.7047932 0.0000000 0.0000000 0.0000000 3.7047932 0.0000000 0.0000000 0.0000000 3.8748808 4 Dy 3.7047932 0.0000000 0.0000000 0.0000000 3.7047932 0.0000000 0.0000000 0.0000000 3.8748808 5 S -2.1089041 -0.0000000 0.0000000 0.0000000 -2.1089041 0.0000000 0.0000000 0.0000000 -2.2938712 6 S -2.1089041 -0.0000000 0.0000000 0.0000000 -2.1089041 0.0000000 0.0000000 0.0000000 -2.2938712 7 O -2.6503412 -0.0000000 0.0000000 0.0000000 -2.6503412 0.0000000 0.0000000 0.0000000 -2.7279452 8 O -2.6503412 -0.0000000 0.0000000 0.0000000 -2.6503412 0.0000000 0.0000000 0.0000000 -2.7279452 9 O -2.6503412 -0.0000000 0.0000000 0.0000000 -2.6503412 0.0000000 0.0000000 0.0000000 -2.7279452 10 O -2.6503412 -0.0000000 0.0000000 0.0000000 -2.6503412 0.0000000 0.0000000 0.0000000 -2.7279452 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 4395/4395 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 226 Number of blocks in projector: 206 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 105 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 57 Use standard eigh solver. Tree of FC basis block matrices: - (226, 220), data: False |-- (57, 54), data: True |-- (64, 64), data: True |-- (105, 102), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.093 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.097 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 4395/4395 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 226 Number of blocks in projector: 206 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 105 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 57 Use standard eigh solver. Tree of FC basis block matrices: - (226, 220), data: False |-- (57, 54), data: True |-- (64, 64), data: True |-- (105, 102), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 00:47:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:47:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.748972080277740 0.000000000000000 0.000000000000000 b -1.874486040138870 3.246705059599117 0.000000000000000 c 0.000000000000000 0.000000000000000 13.190750690000000 Atomic positions (fractional): 1 Dy 0.33333333333333 0.66666666666667 0.10798140171924 162.500 2 Dy 0.33333333333333 0.66666666666667 0.39201859828076 162.500 3 Dy 0.66666666666667 0.33333333333333 0.60798140171924 162.500 4 Dy 0.66666666666667 0.33333333333333 0.89201859828076 162.500 5 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 6 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 7 O 0.33333333333333 0.66666666666667 0.93530621364562 15.999 8 O 0.33333333333333 0.66666666666667 0.56469378635438 15.999 9 O 0.66666666666667 0.33333333333333 0.06469378635438 15.999 10 O 0.66666666666667 0.33333333333333 0.43530621364562 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.246916240833221 0.000000000000000 0.000000000000000 b -5.623458120416610 9.740115178797351 0.000000000000000 c 0.000000000000000 0.000000000000000 13.190750690000000 Atomic positions (fractional): 1 Dy 0.11111111111111 0.22222222222222 0.10798140171924 162.500 > 1 2 Dy 0.44444444444444 0.22222222222222 0.10798140171924 162.500 > 1 3 Dy 0.77777777777778 0.22222222222222 0.10798140171924 162.500 > 1 4 Dy 0.11111111111111 0.55555555555556 0.10798140171924 162.500 > 1 5 Dy 0.44444444444444 0.55555555555556 0.10798140171924 162.500 > 1 6 Dy 0.77777777777778 0.55555555555556 0.10798140171924 162.500 > 1 7 Dy 0.11111111111111 0.88888888888889 0.10798140171924 162.500 > 1 8 Dy 0.44444444444444 0.88888888888889 0.10798140171924 162.500 > 1 9 Dy 0.77777777777778 0.88888888888889 0.10798140171924 162.500 > 1 10 Dy 0.11111111111111 0.22222222222222 0.39201859828076 162.500 > 10 11 Dy 0.44444444444444 0.22222222222222 0.39201859828076 162.500 > 10 12 Dy 0.77777777777778 0.22222222222222 0.39201859828076 162.500 > 10 13 Dy 0.11111111111111 0.55555555555556 0.39201859828076 162.500 > 10 14 Dy 0.44444444444444 0.55555555555556 0.39201859828076 162.500 > 10 15 Dy 0.77777777777778 0.55555555555556 0.39201859828076 162.500 > 10 16 Dy 0.11111111111111 0.88888888888889 0.39201859828076 162.500 > 10 17 Dy 0.44444444444444 0.88888888888889 0.39201859828076 162.500 > 10 18 Dy 0.77777777777778 0.88888888888889 0.39201859828076 162.500 > 10 19 Dy 0.22222222222222 0.11111111111111 0.60798140171924 162.500 > 19 20 Dy 0.55555555555556 0.11111111111111 0.60798140171924 162.500 > 19 21 Dy 0.88888888888889 0.11111111111111 0.60798140171924 162.500 > 19 22 Dy 0.22222222222222 0.44444444444444 0.60798140171924 162.500 > 19 23 Dy 0.55555555555556 0.44444444444444 0.60798140171924 162.500 > 19 24 Dy 0.88888888888889 0.44444444444444 0.60798140171924 162.500 > 19 25 Dy 0.22222222222222 0.77777777777778 0.60798140171924 162.500 > 19 26 Dy 0.55555555555556 0.77777777777778 0.60798140171924 162.500 > 19 27 Dy 0.88888888888889 0.77777777777778 0.60798140171924 162.500 > 19 28 Dy 0.22222222222222 0.11111111111111 0.89201859828076 162.500 > 28 29 Dy 0.55555555555556 0.11111111111111 0.89201859828076 162.500 > 28 30 Dy 0.88888888888889 0.11111111111111 0.89201859828076 162.500 > 28 31 Dy 0.22222222222222 0.44444444444444 0.89201859828076 162.500 > 28 32 Dy 0.55555555555556 0.44444444444444 0.89201859828076 162.500 > 28 33 Dy 0.88888888888889 0.44444444444444 0.89201859828076 162.500 > 28 34 Dy 0.22222222222222 0.77777777777778 0.89201859828076 162.500 > 28 35 Dy 0.55555555555556 0.77777777777778 0.89201859828076 162.500 > 28 36 Dy 0.88888888888889 0.77777777777778 0.89201859828076 162.500 > 28 37 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 37 38 S 0.33333333333333 0.00000000000000 0.75000000000000 32.065 > 37 39 S 0.66666666666667 0.00000000000000 0.75000000000000 32.065 > 37 40 S 0.00000000000000 0.33333333333333 0.75000000000000 32.065 > 37 41 S 0.33333333333333 0.33333333333333 0.75000000000000 32.065 > 37 42 S 0.66666666666667 0.33333333333333 0.75000000000000 32.065 > 37 43 S 0.00000000000000 0.66666666666667 0.75000000000000 32.065 > 37 44 S 0.33333333333333 0.66666666666667 0.75000000000000 32.065 > 37 45 S 0.66666666666667 0.66666666666667 0.75000000000000 32.065 > 37 46 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 46 47 S 0.33333333333333 0.00000000000000 0.25000000000000 32.065 > 46 48 S 0.66666666666667 0.00000000000000 0.25000000000000 32.065 > 46 49 S 0.00000000000000 0.33333333333333 0.25000000000000 32.065 > 46 50 S 0.33333333333333 0.33333333333333 0.25000000000000 32.065 > 46 51 S 0.66666666666667 0.33333333333333 0.25000000000000 32.065 > 46 52 S 0.00000000000000 0.66666666666667 0.25000000000000 32.065 > 46 53 S 0.33333333333333 0.66666666666667 0.25000000000000 32.065 > 46 54 S 0.66666666666667 0.66666666666667 0.25000000000000 32.065 > 46 55 O 0.11111111111111 0.22222222222222 0.93530621364562 15.999 > 55 56 O 0.44444444444444 0.22222222222222 0.93530621364562 15.999 > 55 57 O 0.77777777777778 0.22222222222222 0.93530621364562 15.999 > 55 58 O 0.11111111111111 0.55555555555556 0.93530621364562 15.999 > 55 59 O 0.44444444444444 0.55555555555556 0.93530621364562 15.999 > 55 60 O 0.77777777777778 0.55555555555556 0.93530621364562 15.999 > 55 61 O 0.11111111111111 0.88888888888889 0.93530621364562 15.999 > 55 62 O 0.44444444444444 0.88888888888889 0.93530621364562 15.999 > 55 63 O 0.77777777777778 0.88888888888889 0.93530621364562 15.999 > 55 64 O 0.11111111111111 0.22222222222222 0.56469378635438 15.999 > 64 65 O 0.44444444444444 0.22222222222222 0.56469378635438 15.999 > 64 66 O 0.77777777777778 0.22222222222222 0.56469378635438 15.999 > 64 67 O 0.11111111111111 0.55555555555556 0.56469378635438 15.999 > 64 68 O 0.44444444444444 0.55555555555556 0.56469378635438 15.999 > 64 69 O 0.77777777777778 0.55555555555556 0.56469378635438 15.999 > 64 70 O 0.11111111111111 0.88888888888889 0.56469378635438 15.999 > 64 71 O 0.44444444444444 0.88888888888889 0.56469378635438 15.999 > 64 72 O 0.77777777777778 0.88888888888889 0.56469378635438 15.999 > 64 73 O 0.22222222222222 0.11111111111111 0.06469378635438 15.999 > 73 74 O 0.55555555555556 0.11111111111111 0.06469378635438 15.999 > 73 75 O 0.88888888888889 0.11111111111111 0.06469378635438 15.999 > 73 76 O 0.22222222222222 0.44444444444444 0.06469378635438 15.999 > 73 77 O 0.55555555555556 0.44444444444444 0.06469378635438 15.999 > 73 78 O 0.88888888888889 0.44444444444444 0.06469378635438 15.999 > 73 79 O 0.22222222222222 0.77777777777778 0.06469378635438 15.999 > 73 80 O 0.55555555555556 0.77777777777778 0.06469378635438 15.999 > 73 81 O 0.88888888888889 0.77777777777778 0.06469378635438 15.999 > 73 82 O 0.22222222222222 0.11111111111111 0.43530621364562 15.999 > 82 83 O 0.55555555555556 0.11111111111111 0.43530621364562 15.999 > 82 84 O 0.88888888888889 0.11111111111111 0.43530621364562 15.999 > 82 85 O 0.22222222222222 0.44444444444444 0.43530621364562 15.999 > 82 86 O 0.55555555555556 0.44444444444444 0.43530621364562 15.999 > 82 87 O 0.88888888888889 0.44444444444444 0.43530621364562 15.999 > 82 88 O 0.22222222222222 0.77777777777778 0.43530621364562 15.999 > 82 89 O 0.55555555555556 0.77777777777778 0.43530621364562 15.999 > 82 90 O 0.88888888888889 0.77777777777778 0.43530621364562 15.999 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3306935 0.0000000 0.0000000 0.0000000 5.3306935 0.0000000 0.0000000 0.0000000 5.2435337 -------------------------- Born effective charges -------------------------- 1 Dy 3.7047932 0.0000000 0.0000000 0.0000000 3.7047932 0.0000000 0.0000000 0.0000000 3.8748808 2 Dy 3.7047932 0.0000000 0.0000000 0.0000000 3.7047932 0.0000000 0.0000000 0.0000000 3.8748808 3 Dy 3.7047932 0.0000000 0.0000000 0.0000000 3.7047932 0.0000000 0.0000000 0.0000000 3.8748808 4 Dy 3.7047932 0.0000000 0.0000000 0.0000000 3.7047932 0.0000000 0.0000000 0.0000000 3.8748808 5 S -2.1089041 -0.0000000 0.0000000 0.0000000 -2.1089041 0.0000000 0.0000000 0.0000000 -2.2938712 6 S -2.1089041 -0.0000000 0.0000000 0.0000000 -2.1089041 0.0000000 0.0000000 0.0000000 -2.2938712 7 O -2.6503412 -0.0000000 0.0000000 0.0000000 -2.6503412 0.0000000 0.0000000 0.0000000 -2.7279452 8 O -2.6503412 -0.0000000 0.0000000 0.0000000 -2.6503412 0.0000000 0.0000000 0.0000000 -2.7279452 9 O -2.6503412 -0.0000000 0.0000000 0.0000000 -2.6503412 0.0000000 0.0000000 0.0000000 -2.7279452 10 O -2.6503412 -0.0000000 0.0000000 0.0000000 -2.6503412 0.0000000 0.0000000 0.0000000 -2.7279452 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:47:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:47:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.748972080277740 0.000000000000000 0.000000000000000 b -1.874486040138870 3.246705059599117 0.000000000000000 c 0.000000000000000 0.000000000000000 13.190750690000000 Atomic positions (fractional): 1 Dy 0.33333333333333 0.66666666666667 0.10798140171924 162.500 2 Dy 0.33333333333333 0.66666666666667 0.39201859828076 162.500 3 Dy 0.66666666666667 0.33333333333333 0.60798140171924 162.500 4 Dy 0.66666666666667 0.33333333333333 0.89201859828076 162.500 5 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 6 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 7 O 0.33333333333333 0.66666666666667 0.93530621364562 15.999 8 O 0.33333333333333 0.66666666666667 0.56469378635438 15.999 9 O 0.66666666666667 0.33333333333333 0.06469378635438 15.999 10 O 0.66666666666667 0.33333333333333 0.43530621364562 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.246916240833221 0.000000000000000 0.000000000000000 b -5.623458120416610 9.740115178797351 0.000000000000000 c 0.000000000000000 0.000000000000000 13.190750690000000 Atomic positions (fractional): 1 Dy 0.11111111111111 0.22222222222222 0.10798140171924 162.500 > 1 2 Dy 0.44444444444444 0.22222222222222 0.10798140171924 162.500 > 1 3 Dy 0.77777777777778 0.22222222222222 0.10798140171924 162.500 > 1 4 Dy 0.11111111111111 0.55555555555556 0.10798140171924 162.500 > 1 5 Dy 0.44444444444444 0.55555555555556 0.10798140171924 162.500 > 1 6 Dy 0.77777777777778 0.55555555555556 0.10798140171924 162.500 > 1 7 Dy 0.11111111111111 0.88888888888889 0.10798140171924 162.500 > 1 8 Dy 0.44444444444444 0.88888888888889 0.10798140171924 162.500 > 1 9 Dy 0.77777777777778 0.88888888888889 0.10798140171924 162.500 > 1 10 Dy 0.11111111111111 0.22222222222222 0.39201859828076 162.500 > 10 11 Dy 0.44444444444444 0.22222222222222 0.39201859828076 162.500 > 10 12 Dy 0.77777777777778 0.22222222222222 0.39201859828076 162.500 > 10 13 Dy 0.11111111111111 0.55555555555556 0.39201859828076 162.500 > 10 14 Dy 0.44444444444444 0.55555555555556 0.39201859828076 162.500 > 10 15 Dy 0.77777777777778 0.55555555555556 0.39201859828076 162.500 > 10 16 Dy 0.11111111111111 0.88888888888889 0.39201859828076 162.500 > 10 17 Dy 0.44444444444444 0.88888888888889 0.39201859828076 162.500 > 10 18 Dy 0.77777777777778 0.88888888888889 0.39201859828076 162.500 > 10 19 Dy 0.22222222222222 0.11111111111111 0.60798140171924 162.500 > 19 20 Dy 0.55555555555556 0.11111111111111 0.60798140171924 162.500 > 19 21 Dy 0.88888888888889 0.11111111111111 0.60798140171924 162.500 > 19 22 Dy 0.22222222222222 0.44444444444444 0.60798140171924 162.500 > 19 23 Dy 0.55555555555556 0.44444444444444 0.60798140171924 162.500 > 19 24 Dy 0.88888888888889 0.44444444444444 0.60798140171924 162.500 > 19 25 Dy 0.22222222222222 0.77777777777778 0.60798140171924 162.500 > 19 26 Dy 0.55555555555556 0.77777777777778 0.60798140171924 162.500 > 19 27 Dy 0.88888888888889 0.77777777777778 0.60798140171924 162.500 > 19 28 Dy 0.22222222222222 0.11111111111111 0.89201859828076 162.500 > 28 29 Dy 0.55555555555556 0.11111111111111 0.89201859828076 162.500 > 28 30 Dy 0.88888888888889 0.11111111111111 0.89201859828076 162.500 > 28 31 Dy 0.22222222222222 0.44444444444444 0.89201859828076 162.500 > 28 32 Dy 0.55555555555556 0.44444444444444 0.89201859828076 162.500 > 28 33 Dy 0.88888888888889 0.44444444444444 0.89201859828076 162.500 > 28 34 Dy 0.22222222222222 0.77777777777778 0.89201859828076 162.500 > 28 35 Dy 0.55555555555556 0.77777777777778 0.89201859828076 162.500 > 28 36 Dy 0.88888888888889 0.77777777777778 0.89201859828076 162.500 > 28 37 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 37 38 S 0.33333333333333 0.00000000000000 0.75000000000000 32.065 > 37 39 S 0.66666666666667 0.00000000000000 0.75000000000000 32.065 > 37 40 S 0.00000000000000 0.33333333333333 0.75000000000000 32.065 > 37 41 S 0.33333333333333 0.33333333333333 0.75000000000000 32.065 > 37 42 S 0.66666666666667 0.33333333333333 0.75000000000000 32.065 > 37 43 S 0.00000000000000 0.66666666666667 0.75000000000000 32.065 > 37 44 S 0.33333333333333 0.66666666666667 0.75000000000000 32.065 > 37 45 S 0.66666666666667 0.66666666666667 0.75000000000000 32.065 > 37 46 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 46 47 S 0.33333333333333 0.00000000000000 0.25000000000000 32.065 > 46 48 S 0.66666666666667 0.00000000000000 0.25000000000000 32.065 > 46 49 S 0.00000000000000 0.33333333333333 0.25000000000000 32.065 > 46 50 S 0.33333333333333 0.33333333333333 0.25000000000000 32.065 > 46 51 S 0.66666666666667 0.33333333333333 0.25000000000000 32.065 > 46 52 S 0.00000000000000 0.66666666666667 0.25000000000000 32.065 > 46 53 S 0.33333333333333 0.66666666666667 0.25000000000000 32.065 > 46 54 S 0.66666666666667 0.66666666666667 0.25000000000000 32.065 > 46 55 O 0.11111111111111 0.22222222222222 0.93530621364562 15.999 > 55 56 O 0.44444444444444 0.22222222222222 0.93530621364562 15.999 > 55 57 O 0.77777777777778 0.22222222222222 0.93530621364562 15.999 > 55 58 O 0.11111111111111 0.55555555555556 0.93530621364562 15.999 > 55 59 O 0.44444444444444 0.55555555555556 0.93530621364562 15.999 > 55 60 O 0.77777777777778 0.55555555555556 0.93530621364562 15.999 > 55 61 O 0.11111111111111 0.88888888888889 0.93530621364562 15.999 > 55 62 O 0.44444444444444 0.88888888888889 0.93530621364562 15.999 > 55 63 O 0.77777777777778 0.88888888888889 0.93530621364562 15.999 > 55 64 O 0.11111111111111 0.22222222222222 0.56469378635438 15.999 > 64 65 O 0.44444444444444 0.22222222222222 0.56469378635438 15.999 > 64 66 O 0.77777777777778 0.22222222222222 0.56469378635438 15.999 > 64 67 O 0.11111111111111 0.55555555555556 0.56469378635438 15.999 > 64 68 O 0.44444444444444 0.55555555555556 0.56469378635438 15.999 > 64 69 O 0.77777777777778 0.55555555555556 0.56469378635438 15.999 > 64 70 O 0.11111111111111 0.88888888888889 0.56469378635438 15.999 > 64 71 O 0.44444444444444 0.88888888888889 0.56469378635438 15.999 > 64 72 O 0.77777777777778 0.88888888888889 0.56469378635438 15.999 > 64 73 O 0.22222222222222 0.11111111111111 0.06469378635438 15.999 > 73 74 O 0.55555555555556 0.11111111111111 0.06469378635438 15.999 > 73 75 O 0.88888888888889 0.11111111111111 0.06469378635438 15.999 > 73 76 O 0.22222222222222 0.44444444444444 0.06469378635438 15.999 > 73 77 O 0.55555555555556 0.44444444444444 0.06469378635438 15.999 > 73 78 O 0.88888888888889 0.44444444444444 0.06469378635438 15.999 > 73 79 O 0.22222222222222 0.77777777777778 0.06469378635438 15.999 > 73 80 O 0.55555555555556 0.77777777777778 0.06469378635438 15.999 > 73 81 O 0.88888888888889 0.77777777777778 0.06469378635438 15.999 > 73 82 O 0.22222222222222 0.11111111111111 0.43530621364562 15.999 > 82 83 O 0.55555555555556 0.11111111111111 0.43530621364562 15.999 > 82 84 O 0.88888888888889 0.11111111111111 0.43530621364562 15.999 > 82 85 O 0.22222222222222 0.44444444444444 0.43530621364562 15.999 > 82 86 O 0.55555555555556 0.44444444444444 0.43530621364562 15.999 > 82 87 O 0.88888888888889 0.44444444444444 0.43530621364562 15.999 > 82 88 O 0.22222222222222 0.77777777777778 0.43530621364562 15.999 > 82 89 O 0.55555555555556 0.77777777777778 0.43530621364562 15.999 > 82 90 O 0.88888888888889 0.77777777777778 0.43530621364562 15.999 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3306935 0.0000000 0.0000000 0.0000000 5.3306935 0.0000000 0.0000000 0.0000000 5.2435337 -------------------------- Born effective charges -------------------------- 1 Dy 3.7047932 0.0000000 0.0000000 0.0000000 3.7047932 0.0000000 0.0000000 0.0000000 3.8748808 2 Dy 3.7047932 0.0000000 0.0000000 0.0000000 3.7047932 0.0000000 0.0000000 0.0000000 3.8748808 3 Dy 3.7047932 0.0000000 0.0000000 0.0000000 3.7047932 0.0000000 0.0000000 0.0000000 3.8748808 4 Dy 3.7047932 0.0000000 0.0000000 0.0000000 3.7047932 0.0000000 0.0000000 0.0000000 3.8748808 5 S -2.1089041 -0.0000000 0.0000000 0.0000000 -2.1089041 0.0000000 0.0000000 0.0000000 -2.2938712 6 S -2.1089041 -0.0000000 0.0000000 0.0000000 -2.1089041 0.0000000 0.0000000 0.0000000 -2.2938712 7 O -2.6503412 -0.0000000 0.0000000 0.0000000 -2.6503412 0.0000000 0.0000000 0.0000000 -2.7279452 8 O -2.6503412 -0.0000000 0.0000000 0.0000000 -2.6503412 0.0000000 0.0000000 0.0000000 -2.7279452 9 O -2.6503412 -0.0000000 0.0000000 0.0000000 -2.6503412 0.0000000 0.0000000 0.0000000 -2.7279452 10 O -2.6503412 -0.0000000 0.0000000 0.0000000 -2.6503412 0.0000000 0.0000000 0.0000000 -2.7279452 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.76, Number of G-points: 291, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/81) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 3.118 ( 0.000 0.000 0.000) 0.000 3.118 ( 0.000 0.000 0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 4.451 ( 0.000 0.000 0.000) 0.000 5.884 ( 0.000 0.000 0.000) 0.000 6.138 ( 0.000 0.000 0.000) 0.000 6.138 ( 0.000 0.000 0.000) 0.000 6.151 ( 0.000 0.000 0.000) 0.000 6.151 ( 0.000 0.000 0.000) 0.000 7.392 ( 0.000 0.000 0.000) 0.000 9.875 ( 0.000 0.000 0.000) 0.000 11.733 ( 0.000 0.000 0.000) 0.000 11.733 ( 0.000 0.000 0.000) 0.000 11.758 ( 0.000 0.000 0.000) 0.000 11.758 ( 0.000 0.000 0.000) 0.000 12.998 ( 0.000 0.000 0.000) 0.000 13.513 ( 0.000 0.000 0.000) 0.000 13.513 ( 0.000 0.000 0.000) 0.000 13.544 ( 0.000 0.000 0.000) 0.000 13.544 ( 0.000 0.000 0.000) 0.000 13.792 ( 0.000 0.000 0.000) 0.000 13.808 ( 0.000 0.000 0.000) 0.000 16.257 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/81) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 22.557 13.023 0.000) 26.047 0.632 ( 26.116 15.078 0.000) 30.156 1.043 ( 43.720 25.242 0.000) 50.484 1.759 ( 3.077 1.776 0.000) 3.552 1.867 ( 11.557 6.672 0.000) 13.344 2.687 ( 1.095 0.632 0.000) 1.264 2.720 ( 3.885 2.243 0.000) 4.487 3.136 ( 1.584 0.915 0.000) 1.829 3.260 ( 11.617 6.707 0.000) 13.415 3.521 ( 12.585 7.266 0.000) 14.532 4.501 ( 4.108 2.371 0.000) 4.743 5.832 ( -4.360 -2.517 0.000) 5.035 6.151 ( 1.130 0.652 0.000) 1.304 6.170 ( 1.555 0.898 0.000) 1.796 6.232 ( 7.607 4.392 0.000) 8.784 7.156 ( 2.705 1.562 0.000) 3.124 7.397 ( 0.444 0.257 0.000) 0.513 9.193 ( -42.672 -24.636 0.000) 49.273 11.707 ( -4.208 -2.430 0.000) 4.859 11.708 ( -2.189 -1.264 0.000) 2.527 12.185 ( 20.645 11.919 0.000) 23.839 12.528 ( -26.390 -15.236 0.000) 30.472 13.295 ( -18.001 -10.393 0.000) 20.786 13.513 ( 0.056 0.032 0.000) 0.064 13.531 ( -0.998 -0.576 0.000) 1.153 13.685 ( -8.563 -4.944 0.000) 9.888 13.947 ( 18.924 10.926 0.000) 21.852 14.039 ( 21.883 12.634 0.000) 25.269 15.761 ( 1.642 0.948 0.000) 1.896 16.170 ( -5.390 -3.112 0.000) 6.224 ======================= Grid point 2 (3/81) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 21.190 12.234 0.000) 24.468 1.228 ( 24.006 13.860 0.000) 27.719 1.868 ( 6.108 3.527 0.000) 7.053 2.065 ( 42.196 24.362 0.000) 48.723 2.229 ( 18.096 10.448 0.000) 20.895 2.730 ( 2.753 1.589 0.000) 3.179 2.853 ( 7.120 4.111 0.000) 8.222 3.196 ( 3.585 2.070 0.000) 4.139 3.635 ( 19.159 11.061 0.000) 22.123 3.929 ( 20.897 12.065 0.000) 24.130 4.639 ( 7.290 4.209 0.000) 8.418 5.686 ( -7.635 -4.408 0.000) 8.816 6.194 ( 2.493 1.440 0.000) 2.879 6.223 ( 2.944 1.700 0.000) 3.399 6.472 ( 11.941 6.894 0.000) 13.789 7.242 ( 4.357 2.515 0.000) 5.031 7.408 ( 0.320 0.185 0.000) 0.370 8.245 ( -34.189 -19.739 0.000) 39.478 11.561 ( -7.992 -4.614 0.000) 9.228 11.621 ( -5.384 -3.108 0.000) 6.216 11.881 ( -25.377 -14.652 0.000) 29.303 12.483 ( 3.431 1.981 0.000) 3.962 12.715 ( -29.198 -16.857 0.000) 33.714 13.406 ( -14.529 -8.388 0.000) 16.777 13.506 ( -0.832 -0.480 0.000) 0.961 13.519 ( 0.577 0.333 0.000) 0.666 14.366 ( 16.170 9.336 0.000) 18.672 14.658 ( 26.312 15.191 0.000) 30.382 15.725 ( -4.634 -2.676 0.000) 5.351 16.118 ( 1.520 0.877 0.000) 1.755 ======================= Grid point 3 (4/81) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 18.927 10.927 0.000) 21.855 1.764 ( 21.103 12.184 0.000) 24.367 2.044 ( 8.626 4.980 0.000) 9.960 2.687 ( 19.795 11.429 0.000) 22.857 2.804 ( 6.012 3.471 0.000) 6.943 3.047 ( 37.733 21.785 0.000) 43.570 3.048 ( 9.142 5.278 0.000) 10.556 3.308 ( 5.782 3.338 0.000) 6.677 4.127 ( 21.459 12.389 0.000) 24.779 4.463 ( 22.984 13.270 0.000) 26.539 4.832 ( 8.746 5.049 0.000) 10.099 5.490 ( -8.240 -4.757 0.000) 9.515 6.268 ( 3.697 2.134 0.000) 4.268 6.309 ( 4.230 2.442 0.000) 4.884 6.768 ( 12.528 7.233 0.000) 14.467 7.352 ( 4.674 2.698 0.000) 5.397 7.387 ( -3.731 -2.154 0.000) 4.308 7.645 ( -14.776 -8.531 0.000) 17.062 11.337 ( -10.715 -6.186 0.000) 12.373 11.342 ( -19.666 -11.354 0.000) 22.709 11.445 ( -9.498 -5.484 0.000) 10.968 11.997 ( -29.682 -17.137 0.000) 34.274 12.438 ( -6.081 -3.511 0.000) 7.022 13.017 ( -17.808 -10.282 0.000) 20.563 13.502 ( 0.711 0.410 0.000) 0.821 13.544 ( 1.559 0.900 0.000) 1.800 14.679 ( 10.044 5.799 0.000) 11.598 15.196 ( 18.367 10.604 0.000) 21.209 15.607 ( -4.502 -2.599 0.000) 5.199 16.177 ( 2.349 1.356 0.000) 2.713 ======================= Grid point 4 (5/81) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( 15.774 9.107 0.000) 18.214 2.226 ( 17.879 10.323 0.000) 20.645 2.266 ( 9.811 5.664 0.000) 11.329 2.950 ( 7.018 4.052 0.000) 8.103 3.131 ( 16.907 9.761 0.000) 19.522 3.274 ( 9.639 5.565 0.000) 11.131 3.465 ( 7.338 4.237 0.000) 8.473 3.877 ( 29.843 17.230 0.000) 34.460 4.621 ( 19.710 11.379 0.000) 22.759 4.935 ( 13.686 7.902 0.000) 15.803 5.044 ( 8.986 5.188 0.000) 10.377 5.380 ( 3.023 1.745 0.000) 3.491 6.365 ( 4.398 2.539 0.000) 5.078 6.420 ( 5.002 2.888 0.000) 5.776 7.047 ( 10.707 6.182 0.000) 12.363 7.236 ( -4.940 -2.852 0.000) 5.704 7.456 ( 3.959 2.286 0.000) 4.572 7.523 ( -0.197 -0.114 0.000) 0.227 10.961 ( -12.387 -7.152 0.000) 14.303 11.067 ( -11.665 -6.735 0.000) 13.470 11.175 ( -12.991 -7.501 0.000) 15.001 11.366 ( -22.730 -13.123 0.000) 26.247 12.226 ( -11.352 -6.554 0.000) 13.108 12.582 ( -18.611 -10.745 0.000) 21.490 13.543 ( 2.717 1.569 0.000) 3.137 13.592 ( 2.388 1.379 0.000) 2.757 14.850 ( 4.702 2.714 0.000) 5.429 15.519 ( -3.087 -1.782 0.000) 3.565 15.531 ( 10.351 5.976 0.000) 11.953 16.207 ( 0.053 0.031 0.000) 0.061 ======================= Grid point 5 (6/81) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( 11.832 6.831 0.000) 13.663 2.494 ( 9.022 5.209 0.000) 10.418 2.610 ( 14.486 8.364 0.000) 16.727 3.137 ( 8.632 4.984 0.000) 9.968 3.457 ( 10.174 5.874 0.000) 11.748 3.493 ( 8.552 4.937 0.000) 9.875 3.644 ( 7.400 4.272 0.000) 8.545 4.309 ( 4.114 2.375 0.000) 4.751 5.041 ( 15.433 8.910 0.000) 17.821 5.185 ( 14.541 8.395 0.000) 16.791 5.257 ( 8.897 5.137 0.000) 10.273 5.671 ( 16.113 9.303 0.000) 18.606 6.470 ( 4.277 2.469 0.000) 4.938 6.538 ( 4.796 2.769 0.000) 5.538 7.214 ( 2.635 1.521 0.000) 3.043 7.268 ( 7.781 4.493 0.000) 8.985 7.536 ( 2.777 1.603 0.000) 3.207 7.538 ( 1.002 0.578 0.000) 1.157 10.752 ( -5.313 -3.067 0.000) 6.135 10.801 ( -10.465 -6.042 0.000) 12.084 10.850 ( -13.837 -7.989 0.000) 15.978 10.939 ( -13.196 -7.619 0.000) 15.237 11.917 ( -14.315 -8.265 0.000) 16.530 12.150 ( -17.405 -10.049 0.000) 20.098 13.624 ( 3.885 2.243 0.000) 4.486 13.652 ( 2.495 1.441 0.000) 2.882 14.919 ( 1.539 0.889 0.000) 1.777 15.455 ( -2.332 -1.347 0.000) 2.693 15.710 ( 5.162 2.980 0.000) 5.961 16.184 ( -1.772 -1.023 0.000) 2.047 ======================= Grid point 6 (7/81) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.510 ( 7.319 4.226 0.000) 8.452 2.679 ( 6.278 3.625 0.000) 7.249 2.908 ( 10.400 6.005 0.000) 12.009 3.354 ( 9.524 5.499 0.000) 10.997 3.613 ( 3.411 1.969 0.000) 3.939 3.668 ( 5.955 3.438 0.000) 6.876 3.801 ( 5.568 3.215 0.000) 6.430 4.203 ( -9.166 -5.292 0.000) 10.584 5.341 ( 9.646 5.569 0.000) 11.138 5.451 ( 7.059 4.076 0.000) 8.152 5.599 ( 16.827 9.715 0.000) 19.430 6.006 ( 11.247 6.493 0.000) 12.987 6.560 ( 3.144 1.815 0.000) 3.631 6.638 ( 3.475 2.006 0.000) 4.012 7.326 ( 5.988 3.457 0.000) 6.914 7.414 ( 4.578 2.643 0.000) 5.287 7.557 ( 0.366 0.211 0.000) 0.422 7.588 ( 1.602 0.925 0.000) 1.850 10.550 ( -10.776 -6.222 0.000) 12.443 10.587 ( -7.251 -4.187 0.000) 8.373 10.701 ( 0.722 0.417 0.000) 0.833 10.731 ( -4.835 -2.791 0.000) 5.583 11.571 ( -14.235 -8.219 0.000) 16.437 11.776 ( -13.646 -7.879 0.000) 15.757 13.704 ( 1.830 1.057 0.000) 2.113 13.714 ( 3.395 1.960 0.000) 3.920 14.938 ( 0.266 0.154 0.000) 0.307 15.408 ( -1.624 -0.938 0.000) 1.875 15.794 ( 2.204 1.272 0.000) 2.545 16.135 ( -2.083 -1.202 0.000) 2.405 ======================= Grid point 7 (8/81) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.626 ( 2.476 1.430 0.000) 2.859 2.781 ( 2.236 1.291 0.000) 2.581 3.087 ( 4.164 2.404 0.000) 4.808 3.570 ( 7.470 4.313 0.000) 8.625 3.648 ( 0.202 0.117 0.000) 0.233 3.766 ( 2.148 1.240 0.000) 2.480 3.894 ( 2.082 1.202 0.000) 2.404 3.978 ( -7.925 -4.575 0.000) 9.151 5.494 ( 3.258 1.881 0.000) 3.762 5.571 ( 2.674 1.544 0.000) 3.088 5.890 ( 6.699 3.867 0.000) 7.735 6.184 ( 3.678 2.124 0.000) 4.247 6.612 ( 1.159 0.669 0.000) 1.339 6.696 ( 1.272 0.734 0.000) 1.469 7.462 ( 4.831 2.789 0.000) 5.579 7.486 ( 1.494 0.863 0.000) 1.725 7.543 ( -1.802 -1.040 0.000) 2.081 7.613 ( 0.527 0.304 0.000) 0.609 10.369 ( -4.095 -2.364 0.000) 4.728 10.468 ( -2.595 -1.498 0.000) 2.996 10.677 ( -0.514 -0.297 0.000) 0.593 10.759 ( 2.963 1.711 0.000) 3.422 11.289 ( -7.884 -4.552 0.000) 9.104 11.537 ( -5.649 -3.262 0.000) 6.523 13.734 ( 0.665 0.384 0.000) 0.768 13.773 ( 1.342 0.775 0.000) 1.550 14.940 ( -0.003 -0.002 0.000) 0.004 15.381 ( -0.600 -0.346 0.000) 0.693 15.825 ( 0.582 0.336 0.000) 0.672 16.097 ( -0.901 -0.520 0.000) 1.041 ======================= Grid point 16 (9/81) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 13.356 23.133 0.000) 26.712 1.073 ( 14.227 24.641 0.000) 28.453 1.784 ( 24.262 42.022 0.000) 48.523 1.838 ( 3.383 5.859 0.000) 6.766 2.113 ( 9.512 16.475 0.000) 19.024 2.710 ( 1.105 1.914 0.000) 2.210 2.817 ( 3.999 6.926 0.000) 7.997 3.181 ( 2.008 3.477 0.000) 4.015 3.513 ( 9.975 17.277 0.000) 19.950 3.799 ( 10.998 19.050 0.000) 21.997 4.594 ( 3.793 6.569 0.000) 7.586 5.732 ( -4.044 -7.005 0.000) 8.089 6.187 ( 1.441 2.495 0.000) 2.881 6.203 ( 1.529 2.648 0.000) 3.057 6.395 ( 6.315 10.938 0.000) 12.630 7.214 ( 2.266 3.925 0.000) 4.532 7.407 ( 0.328 0.569 0.000) 0.657 8.474 ( -22.043 -38.180 0.000) 44.086 11.609 ( -4.121 -7.138 0.000) 8.242 11.656 ( -2.350 -4.070 0.000) 4.700 12.060 ( -15.020 -26.015 0.000) 30.040 12.433 ( 4.163 7.211 0.000) 8.327 12.927 ( -15.338 -26.566 0.000) 30.676 13.377 ( -6.560 -11.362 0.000) 13.119 13.498 ( -1.044 -1.809 0.000) 2.089 13.584 ( -1.883 -3.262 0.000) 3.766 14.360 ( 12.161 21.063 0.000) 24.322 14.404 ( 14.051 24.337 0.000) 28.102 15.834 ( 2.065 3.576 0.000) 4.130 16.044 ( -3.634 -6.294 0.000) 7.268 ======================= Grid point 17 (10/81) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 14.037 21.758 0.000) 25.893 1.581 ( 16.771 19.228 0.000) 25.515 1.995 ( 5.695 8.746 0.000) 10.437 2.508 ( 15.165 16.126 0.000) 22.136 2.666 ( 28.839 31.354 0.000) 42.600 2.777 ( 5.161 3.936 0.000) 6.491 2.997 ( 6.569 9.971 0.000) 11.940 3.278 ( 3.532 5.820 0.000) 6.808 3.935 ( 16.289 17.465 0.000) 23.882 4.263 ( 17.556 19.593 0.000) 26.307 4.759 ( 6.364 7.246 0.000) 9.643 5.558 ( -6.460 -7.785 0.000) 10.116 6.251 ( 2.145 3.959 0.000) 4.503 6.277 ( 2.990 3.600 0.000) 4.680 6.655 ( 9.753 10.399 0.000) 14.257 7.308 ( 3.595 3.649 0.000) 5.122 7.414 ( -0.488 0.430 0.000) 0.650 7.794 ( -17.567 -21.464 0.000) 27.736 11.411 ( -8.428 -10.853 0.000) 13.741 11.530 ( -6.265 -6.063 0.000) 8.718 11.546 ( -16.304 -15.878 0.000) 22.759 12.277 ( -24.669 -25.413 0.000) 35.417 12.461 ( -1.923 -4.170 0.000) 4.592 13.085 ( -8.727 -18.398 0.000) 20.363 13.476 ( 0.797 -1.424 0.000) 1.632 13.554 ( -0.610 1.206 0.000) 1.351 14.693 ( 3.753 19.301 0.000) 19.662 14.948 ( 21.011 12.208 0.000) 24.301 15.774 ( -11.401 5.633 0.000) 12.716 16.049 ( 8.805 -6.422 0.000) 10.899 ======================= Grid point 18 (11/81) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 11.498 21.027 0.000) 23.965 2.049 ( 15.910 14.867 0.000) 21.775 2.212 ( 6.941 11.294 0.000) 13.257 2.882 ( 5.284 4.418 0.000) 6.888 2.948 ( 16.207 13.441 0.000) 21.055 3.206 ( 7.890 10.007 0.000) 12.743 3.424 ( 4.853 7.898 0.000) 9.270 3.545 ( 29.725 25.022 0.000) 38.854 4.415 ( 17.964 15.155 0.000) 23.502 4.775 ( 17.168 16.380 0.000) 23.729 4.956 ( 7.475 6.792 0.000) 10.100 5.376 ( -4.022 -5.718 0.000) 6.991 6.343 ( 2.828 5.021 0.000) 5.763 6.380 ( 3.861 4.575 0.000) 5.986 6.932 ( 10.097 8.281 0.000) 13.059 7.324 ( -8.132 -3.591 0.000) 8.890 7.408 ( 3.853 2.555 0.000) 4.623 7.503 ( -0.032 -4.455 0.000) 4.455 11.077 ( -11.699 -12.605 0.000) 17.197 11.204 ( -11.503 -7.800 0.000) 13.898 11.303 ( -10.589 -8.967 0.000) 13.875 11.613 ( -22.592 -19.111 0.000) 29.591 12.308 ( -7.111 -8.952 0.000) 11.433 12.707 ( -12.279 -17.998 0.000) 21.787 13.503 ( 2.800 0.477 0.000) 2.841 13.580 ( 1.318 2.273 0.000) 2.627 14.891 ( -0.067 13.151 0.000) 13.151 15.357 ( 15.131 4.942 0.000) 15.918 15.637 ( -9.162 3.979 0.000) 9.989 16.124 ( 5.979 -5.850 0.000) 8.365 ======================= Grid point 19 (12/81) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.259 ( 7.444 20.173 0.000) 21.503 2.425 ( 10.050 10.467 0.000) 14.511 2.481 ( 10.367 13.321 0.000) 16.880 3.043 ( 7.283 4.986 0.000) 8.826 3.323 ( 12.451 8.334 0.000) 14.983 3.440 ( 6.768 10.085 0.000) 12.145 3.606 ( 5.282 9.393 0.000) 10.777 4.192 ( 16.940 12.508 0.000) 21.058 4.860 ( 16.156 11.448 0.000) 19.801 5.082 ( 5.689 7.003 0.000) 9.023 5.160 ( 8.046 5.960 0.000) 10.013 5.466 ( 15.161 6.234 0.000) 16.393 6.450 ( 2.892 5.614 0.000) 6.315 6.502 ( 3.977 5.110 0.000) 6.475 7.171 ( 8.553 5.595 0.000) 10.221 7.221 ( -1.396 1.572 0.000) 2.103 7.491 ( 3.389 1.028 0.000) 3.541 7.511 ( 2.076 -0.672 0.000) 2.182 10.809 ( -6.771 -7.076 0.000) 9.793 10.925 ( -10.949 -7.236 0.000) 13.124 10.985 ( -12.103 -11.281 0.000) 16.546 11.115 ( -16.531 -10.511 0.000) 19.590 12.040 ( -10.866 -11.335 0.000) 15.702 12.296 ( -13.808 -16.043 0.000) 21.167 13.583 ( 3.978 2.851 0.000) 4.894 13.640 ( 1.969 3.358 0.000) 3.893 14.973 ( -2.513 8.241 0.000) 8.616 15.529 ( -6.395 1.750 0.000) 6.630 15.603 ( 9.418 1.200 0.000) 9.494 16.138 ( 2.812 -6.198 0.000) 6.806 ======================= Grid point 20 (13/81) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( 2.448 18.662 0.000) 18.822 2.658 ( 4.897 10.453 0.000) 11.543 2.797 ( 10.426 9.684 0.000) 14.229 3.238 ( 8.776 4.811 0.000) 10.008 3.548 ( 6.523 2.973 0.000) 7.168 3.645 ( 4.921 9.145 0.000) 10.385 3.787 ( 3.715 9.398 0.000) 10.105 4.316 ( -6.124 -0.229 0.000) 6.128 5.209 ( 12.104 7.149 0.000) 14.057 5.359 ( 7.865 4.528 0.000) 9.075 5.386 ( 17.167 9.935 0.000) 19.835 5.827 ( 15.344 5.507 0.000) 16.302 6.553 ( 2.047 5.570 0.000) 5.934 6.618 ( 2.996 5.008 0.000) 5.836 7.285 ( 3.626 5.322 0.000) 6.440 7.346 ( 6.134 2.983 0.000) 6.821 7.545 ( 1.573 0.358 0.000) 1.613 7.548 ( 2.722 -0.542 0.000) 2.775 10.678 ( -8.005 -5.723 0.000) 9.840 10.684 ( -11.014 -7.616 0.000) 13.390 10.692 ( -1.779 -2.820 0.000) 3.334 10.796 ( -8.670 -6.465 0.000) 10.815 11.707 ( -12.540 -11.954 0.000) 17.325 11.904 ( -12.745 -13.421 0.000) 18.508 13.691 ( 3.460 4.604 0.000) 5.759 13.710 ( 1.184 4.354 0.000) 4.512 14.988 ( -3.115 5.118 0.000) 5.991 15.444 ( -3.913 -0.343 0.000) 3.928 15.734 ( 5.269 -0.342 0.000) 5.280 16.107 ( 1.097 -6.155 0.000) 6.252 ======================= Grid point 21 (14/81) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.725 ( -2.728 16.198 0.000) 16.426 2.811 ( 0.814 8.980 0.000) 9.016 3.031 ( 6.405 5.770 0.000) 8.621 3.440 ( 8.802 2.872 0.000) 9.258 3.632 ( 1.834 0.071 0.000) 1.836 3.799 ( 2.543 8.116 0.000) 8.505 3.916 ( 0.726 7.637 0.000) 7.672 4.130 ( -12.033 -0.430 0.000) 12.041 5.429 ( 6.664 2.851 0.000) 7.249 5.514 ( 5.349 1.832 0.000) 5.654 5.753 ( 13.125 4.828 0.000) 13.985 6.081 ( 9.240 0.556 0.000) 9.257 6.629 ( 0.265 4.843 0.000) 4.850 6.703 ( 0.964 4.240 0.000) 4.349 7.421 ( 4.343 5.489 0.000) 7.000 7.450 ( 3.422 0.789 0.000) 3.512 7.563 ( -0.419 0.610 0.000) 0.740 7.579 ( 2.141 -1.857 0.000) 2.834 10.447 ( -7.945 -3.853 0.000) 8.830 10.509 ( -4.751 -3.435 0.000) 5.863 10.675 ( -1.041 -2.526 0.000) 2.732 10.706 ( 3.605 0.009 0.000) 3.605 11.379 ( -10.292 -10.089 0.000) 14.412 11.594 ( -7.897 -9.541 0.000) 12.385 13.764 ( -0.553 4.789 0.000) 4.820 13.784 ( 1.104 4.995 0.000) 5.115 14.980 ( -2.597 3.560 0.000) 4.407 15.386 ( -1.498 -1.450 0.000) 2.084 15.795 ( 2.591 -1.005 0.000) 2.779 16.064 ( 1.171 -5.454 0.000) 5.579 ======================= Grid point 22 (15/81) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.784 ( -7.701 13.338 0.000) 15.402 2.865 ( -3.802 6.586 0.000) 7.604 3.122 ( -0.609 1.054 0.000) 1.217 3.553 ( 2.048 -3.547 0.000) 4.096 3.643 ( 0.310 -0.538 0.000) 0.621 3.920 ( 0.191 -0.330 0.000) 0.381 3.943 ( -7.320 12.678 0.000) 14.639 3.963 ( -3.051 5.284 0.000) 6.102 5.503 ( 0.601 -1.042 0.000) 1.203 5.573 ( 0.757 -1.310 0.000) 1.513 5.902 ( 1.594 -2.761 0.000) 3.188 6.165 ( 2.315 -4.010 0.000) 4.630 6.657 ( -2.078 3.599 0.000) 4.155 6.734 ( -1.671 2.894 0.000) 3.342 7.484 ( 0.582 -1.008 0.000) 1.164 7.517 ( -0.653 1.131 0.000) 1.305 7.539 ( -1.161 2.012 0.000) 2.323 7.588 ( 1.523 -2.638 0.000) 3.046 10.353 ( -0.401 0.695 0.000) 0.803 10.448 ( 0.288 -0.500 0.000) 0.577 10.661 ( 0.676 -1.171 0.000) 1.352 10.761 ( 0.975 -1.689 0.000) 1.950 11.210 ( 1.646 -2.851 0.000) 3.292 11.466 ( 2.033 -3.521 0.000) 4.066 13.784 ( -2.473 4.283 0.000) 4.945 13.821 ( -2.194 3.801 0.000) 4.388 14.974 ( -1.899 3.288 0.000) 3.797 15.364 ( 0.649 -1.124 0.000) 1.298 15.812 ( 0.933 -1.617 0.000) 1.867 16.045 ( 2.554 -4.424 0.000) 5.109 ======================= Grid point 33 (16/81) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( 13.455 23.305 0.000) 26.910 1.981 ( 11.099 19.224 0.000) 22.198 2.216 ( 7.208 12.484 0.000) 14.416 2.858 ( 3.130 5.422 0.000) 6.261 2.866 ( 10.391 17.998 0.000) 20.783 3.180 ( 7.760 13.441 0.000) 15.520 3.404 ( 18.473 31.996 0.000) 36.945 3.427 ( 4.941 8.558 0.000) 9.882 4.326 ( 11.542 19.991 0.000) 23.084 4.700 ( 12.774 22.126 0.000) 25.548 4.924 ( 4.931 8.540 0.000) 9.862 5.385 ( -4.821 -8.351 0.000) 9.643 6.348 ( 3.076 5.328 0.000) 6.152 6.370 ( 3.139 5.436 0.000) 6.278 6.880 ( 6.419 11.117 0.000) 12.837 7.384 ( 2.100 3.637 0.000) 4.200 7.428 ( 0.326 0.565 0.000) 0.652 7.434 ( -7.150 -12.384 0.000) 14.299 11.116 ( -8.872 -15.367 0.000) 17.744 11.275 ( -6.943 -12.026 0.000) 13.886 11.353 ( -6.715 -11.630 0.000) 13.429 11.728 ( -15.020 -26.016 0.000) 30.041 12.319 ( -5.432 -9.409 0.000) 10.865 12.706 ( -10.630 -18.411 0.000) 21.260 13.476 ( 0.956 1.655 0.000) 1.911 13.582 ( 1.101 1.908 0.000) 2.203 15.051 ( 7.303 12.649 0.000) 14.606 15.159 ( 5.837 10.111 0.000) 11.675 15.887 ( -1.236 -2.140 0.000) 2.471 15.897 ( -0.684 -1.185 0.000) 1.368 ======================= Grid point 34 (17/81) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( 10.870 14.485 0.000) 18.110 2.360 ( 9.849 24.994 0.000) 26.864 2.494 ( 7.437 15.496 0.000) 17.188 2.991 ( 4.943 6.191 0.000) 7.922 3.213 ( 10.533 11.695 0.000) 15.739 3.431 ( 6.875 11.101 0.000) 13.057 3.624 ( 5.460 11.314 0.000) 12.562 4.035 ( 18.289 21.832 0.000) 28.480 4.730 ( 12.922 15.053 0.000) 19.839 5.102 ( 5.911 7.238 0.000) 9.345 5.104 ( 5.450 14.475 0.000) 15.467 5.288 ( 6.534 -1.419 0.000) 6.687 6.466 ( 3.043 6.780 0.000) 7.431 6.494 ( 3.749 6.330 0.000) 7.356 7.096 ( 6.825 7.518 0.000) 10.154 7.277 ( -3.033 -0.210 0.000) 3.040 7.451 ( 2.265 1.552 0.000) 2.746 7.458 ( 2.492 -0.389 0.000) 2.522 10.843 ( -6.700 -9.930 0.000) 11.979 11.021 ( -8.897 -9.879 0.000) 13.295 11.050 ( -10.476 -15.035 0.000) 18.324 11.269 ( -13.561 -14.127 0.000) 19.582 12.082 ( -8.231 -12.841 0.000) 15.252 12.327 ( -10.656 -18.477 0.000) 21.330 13.547 ( 3.623 4.071 0.000) 5.450 13.640 ( 2.212 3.827 0.000) 4.421 15.163 ( -5.941 12.396 0.000) 13.746 15.405 ( 13.103 0.162 0.000) 13.104 15.720 ( -11.444 3.349 0.000) 11.924 15.963 ( 7.416 -9.223 0.000) 11.835 ======================= Grid point 35 (18/81) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.660 ( 8.501 11.800 0.000) 14.543 2.747 ( 3.536 26.448 0.000) 26.683 2.779 ( 6.153 15.502 0.000) 16.678 3.156 ( 6.468 5.954 0.000) 8.791 3.458 ( 7.451 4.755 0.000) 8.839 3.647 ( 5.743 8.746 0.000) 10.463 3.838 ( 4.109 12.611 0.000) 13.264 4.392 ( 2.612 8.154 0.000) 8.562 5.077 ( 11.628 9.444 0.000) 14.980 5.248 ( 7.954 9.075 0.000) 12.068 5.279 ( 6.498 5.412 0.000) 8.457 5.596 ( 16.041 5.471 0.000) 16.948 6.588 ( 2.167 7.690 0.000) 7.989 6.626 ( 3.252 6.806 0.000) 7.543 7.269 ( 5.947 3.894 0.000) 7.108 7.301 ( 1.583 6.019 0.000) 6.224 7.494 ( 2.141 -0.800 0.000) 2.285 7.508 ( 2.858 0.546 0.000) 2.909 10.682 ( -2.672 -5.254 0.000) 5.894 10.751 ( -7.472 -10.245 0.000) 12.680 10.769 ( -8.635 -7.867 0.000) 11.682 10.917 ( -12.559 -9.514 0.000) 15.756 11.773 ( -10.336 -14.332 0.000) 17.670 11.953 ( -10.668 -16.878 0.000) 19.967 13.677 ( 4.467 6.454 0.000) 7.849 13.733 ( 2.376 5.737 0.000) 6.210 15.149 ( -6.775 8.159 0.000) 10.605 15.559 ( -8.864 0.704 0.000) 8.892 15.596 ( 9.108 -1.323 0.000) 9.204 15.972 ( 4.671 -9.519 0.000) 10.603 ======================= Grid point 36 (19/81) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.894 ( 4.073 11.475 0.000) 12.177 3.010 ( 3.905 11.331 0.000) 11.985 3.011 ( -3.892 25.153 0.000) 25.452 3.338 ( 7.222 5.121 0.000) 8.854 3.583 ( 3.888 0.509 0.000) 3.922 3.809 ( 4.284 5.312 0.000) 6.824 4.008 ( 0.770 11.585 0.000) 11.611 4.373 ( -10.066 7.395 0.000) 12.490 5.327 ( 8.388 4.201 0.000) 9.382 5.433 ( 5.797 2.490 0.000) 6.309 5.554 ( 14.097 5.841 0.000) 15.259 5.881 ( 12.585 -0.556 0.000) 12.598 6.692 ( 0.327 7.786 0.000) 7.793 6.740 ( 1.503 6.697 0.000) 6.864 7.386 ( 4.420 0.851 0.000) 4.501 7.422 ( 3.144 7.540 0.000) 8.169 7.512 ( 2.126 -2.917 0.000) 3.610 7.563 ( 1.805 1.627 0.000) 2.429 10.548 ( -7.923 -5.774 0.000) 9.803 10.560 ( -5.917 -5.601 0.000) 8.147 10.646 ( 1.769 -1.708 0.000) 2.459 10.677 ( -4.041 -4.747 0.000) 6.234 11.440 ( -10.194 -13.648 0.000) 17.035 11.618 ( -8.509 -14.096 0.000) 16.465 13.819 ( 2.724 7.746 0.000) 8.211 13.830 ( 0.689 7.243 0.000) 7.276 15.106 ( -5.869 6.047 0.000) 8.427 15.426 ( -5.317 -1.449 0.000) 5.511 15.708 ( 5.500 -2.012 0.000) 5.857 15.946 ( 3.503 -9.132 0.000) 9.780 ======================= Grid point 37 (20/81) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.028 ( -2.655 11.551 0.000) 11.852 3.131 ( -9.405 21.776 0.000) 23.720 3.139 ( 1.066 4.721 0.000) 4.840 3.483 ( 4.035 1.551 0.000) 4.322 3.622 ( 1.298 -0.924 0.000) 1.594 3.904 ( 1.824 2.159 0.000) 2.827 4.098 ( -2.983 9.616 0.000) 10.068 4.271 ( -12.132 13.974 0.000) 18.506 5.456 ( 3.718 -0.070 0.000) 3.718 5.523 ( 3.189 -0.881 0.000) 3.308 5.786 ( 8.237 -1.746 0.000) 8.420 6.024 ( 7.377 -6.098 0.000) 9.570 6.752 ( -2.253 6.980 0.000) 7.334 6.807 ( -1.315 5.799 0.000) 5.947 7.445 ( 2.459 -1.344 0.000) 2.803 7.514 ( 2.384 -4.230 0.000) 4.856 7.531 ( 1.305 4.387 0.000) 4.577 7.595 ( -1.027 3.053 0.000) 3.221 10.387 ( -3.930 -2.184 0.000) 4.496 10.446 ( -1.824 -2.653 0.000) 3.220 10.638 ( 0.596 -0.816 0.000) 1.010 10.699 ( 4.048 -0.732 0.000) 4.113 11.173 ( -4.420 -9.554 0.000) 10.527 11.395 ( -1.660 -9.591 0.000) 9.734 13.893 ( -2.363 7.456 0.000) 7.822 13.913 ( -1.216 7.126 0.000) 7.229 15.075 ( -4.227 5.575 0.000) 6.996 15.349 ( -1.245 -1.845 0.000) 2.226 15.757 ( 2.860 -2.682 0.000) 3.920 15.920 ( 3.943 -8.294 0.000) 9.183 ======================= Grid point 49 (21/81) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.639 ( 7.693 13.324 0.000) 15.385 2.818 ( 8.908 15.429 0.000) 17.816 2.871 ( 13.907 24.088 0.000) 27.815 3.131 ( 4.175 7.231 0.000) 8.349 3.410 ( 4.229 7.324 0.000) 8.457 3.632 ( 4.594 7.957 0.000) 9.188 3.871 ( 7.011 12.144 0.000) 14.023 4.404 ( 7.705 13.345 0.000) 15.409 5.017 ( 7.301 12.646 0.000) 14.603 5.248 ( 3.937 6.818 0.000) 7.873 5.262 ( 3.000 5.196 0.000) 6.000 5.442 ( 7.176 12.429 0.000) 14.352 6.613 ( 4.223 7.314 0.000) 8.446 6.633 ( 4.062 7.035 0.000) 8.123 7.233 ( 3.281 5.682 0.000) 6.561 7.326 ( 2.802 4.853 0.000) 5.604 7.469 ( 0.101 0.174 0.000) 0.201 7.477 ( 1.187 2.056 0.000) 2.374 10.678 ( -3.457 -5.987 0.000) 6.914 10.763 ( -6.672 -11.556 0.000) 13.344 10.809 ( -6.015 -10.419 0.000) 12.031 10.989 ( -7.957 -13.783 0.000) 15.915 11.790 ( -8.856 -15.339 0.000) 17.712 11.957 ( -10.094 -17.483 0.000) 20.187 13.669 ( 4.369 7.567 0.000) 8.737 13.741 ( 3.392 5.876 0.000) 6.785 15.334 ( 0.326 0.564 0.000) 0.652 15.428 ( 3.520 6.097 0.000) 7.040 15.737 ( -3.499 -6.060 0.000) 6.998 15.786 ( -1.921 -3.327 0.000) 3.842 ======================= Grid point 50 (22/81) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( 6.902 10.866 0.000) 12.872 3.100 ( 4.370 15.133 0.000) 15.752 3.276 ( 3.618 9.059 0.000) 9.755 3.318 ( 5.579 24.924 0.000) 25.540 3.519 ( 3.460 1.227 0.000) 3.671 3.757 ( 4.731 1.712 0.000) 5.031 4.096 ( 3.828 11.920 0.000) 12.520 4.580 ( -0.911 10.650 0.000) 10.689 5.241 ( 6.676 6.439 0.000) 9.275 5.375 ( 3.977 3.749 0.000) 5.466 5.426 ( 7.018 7.485 0.000) 10.260 5.665 ( 9.650 0.941 0.000) 9.696 6.756 ( 2.529 8.404 0.000) 8.776 6.774 ( 3.152 7.439 0.000) 8.079 7.327 ( 3.057 1.678 0.000) 3.487 7.455 ( 2.976 8.478 0.000) 8.985 7.459 ( 0.267 -2.554 0.000) 2.568 7.536 ( 2.935 2.144 0.000) 3.635 10.585 ( -3.144 -5.526 0.000) 6.358 10.589 ( -3.959 -5.795 0.000) 7.018 10.624 ( -2.856 -4.532 0.000) 5.357 10.720 ( -7.376 -8.991 0.000) 11.630 11.465 ( -9.472 -15.386 0.000) 18.068 11.615 ( -8.831 -15.900 0.000) 18.188 13.840 ( 4.618 8.974 0.000) 10.093 13.873 ( 3.255 7.725 0.000) 8.383 15.286 ( -6.424 4.836 0.000) 8.041 15.549 ( -9.536 -1.805 0.000) 9.705 15.568 ( 7.239 -0.960 0.000) 7.303 15.769 ( 4.533 -9.694 0.000) 10.702 ======================= Grid point 51 (23/81) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.101 ( 4.721 8.788 0.000) 9.976 3.257 ( -2.748 11.790 0.000) 12.106 3.413 ( 2.950 6.768 0.000) 7.383 3.537 ( -6.215 17.177 0.000) 18.267 3.573 ( 3.015 -1.330 0.000) 3.295 3.890 ( 5.344 6.949 0.000) 8.766 4.241 ( -0.605 10.620 0.000) 10.637 4.621 ( -8.746 15.344 0.000) 17.662 5.383 ( 4.722 1.467 0.000) 4.945 5.459 ( 3.093 0.060 0.000) 3.093 5.611 ( 8.467 -0.488 0.000) 8.482 5.798 ( 9.065 -7.482 0.000) 11.754 6.864 ( -0.593 8.737 0.000) 8.757 6.886 ( 0.536 7.439 0.000) 7.458 7.378 ( 2.774 -1.664 0.000) 3.235 7.432 ( 1.180 -4.765 0.000) 4.909 7.561 ( 0.804 4.644 0.000) 4.713 7.627 ( 2.322 5.328 0.000) 5.812 10.433 ( -5.415 -5.594 0.000) 7.785 10.454 ( -3.095 -4.593 0.000) 5.538 10.626 ( 3.136 -0.092 0.000) 3.138 10.627 ( 0.384 0.357 0.000) 0.525 11.161 ( -7.185 -13.131 0.000) 14.969 11.334 ( -4.999 -13.386 0.000) 14.289 13.992 ( 1.697 8.526 0.000) 8.694 13.996 ( 0.596 8.501 0.000) 8.522 15.229 ( -5.895 5.906 0.000) 8.345 15.390 ( -5.678 -1.789 0.000) 5.954 15.655 ( 4.930 -3.075 0.000) 5.810 15.746 ( 4.577 -9.949 0.000) 10.951 ======================= Grid point 52 (24/81) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.216 ( -2.016 3.492 0.000) 4.032 3.264 ( -5.773 9.998 0.000) 11.545 3.507 ( -0.554 0.959 0.000) 1.108 3.525 ( -7.671 13.287 0.000) 15.342 3.596 ( 0.957 -1.657 0.000) 1.913 3.995 ( -5.293 9.168 0.000) 10.587 4.291 ( -4.953 8.578 0.000) 9.905 4.615 ( -10.348 17.923 0.000) 20.695 5.434 ( 1.033 -1.790 0.000) 2.066 5.486 ( 1.416 -2.453 0.000) 2.833 5.688 ( 4.211 -7.294 0.000) 8.422 5.839 ( 6.634 -11.490 0.000) 13.268 6.905 ( -4.376 7.580 0.000) 8.753 6.932 ( -3.502 6.066 0.000) 7.004 7.395 ( 1.992 -3.450 0.000) 3.983 7.415 ( 2.971 -5.147 0.000) 5.943 7.590 ( -1.161 2.010 0.000) 2.321 7.681 ( -2.458 4.257 0.000) 4.915 10.350 ( 0.828 -1.434 0.000) 1.656 10.402 ( 0.959 -1.662 0.000) 1.919 10.648 ( -1.000 1.732 0.000) 2.000 10.676 ( 0.813 -1.409 0.000) 1.627 11.005 ( 3.747 -6.490 0.000) 7.494 11.209 ( 4.796 -8.307 0.000) 9.592 14.049 ( -4.050 7.015 0.000) 8.100 14.054 ( -3.495 6.053 0.000) 6.990 15.206 ( -4.109 7.116 0.000) 8.217 15.327 ( -0.127 0.220 0.000) 0.254 15.683 ( 2.607 -4.515 0.000) 5.213 15.735 ( 5.458 -9.454 0.000) 10.917 ======================= Grid point 66 (25/81) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.102 ( 5.298 9.177 0.000) 10.597 3.372 ( 6.020 10.428 0.000) 12.041 3.407 ( 3.407 5.902 0.000) 6.815 3.515 ( -0.679 -1.177 0.000) 1.359 3.731 ( -1.235 -2.139 0.000) 2.469 3.859 ( 13.334 23.095 0.000) 26.668 4.307 ( 4.760 8.245 0.000) 9.520 4.804 ( 5.766 9.986 0.000) 11.531 5.344 ( 2.164 3.747 0.000) 4.327 5.429 ( 0.888 1.538 0.000) 1.776 5.534 ( 1.571 2.721 0.000) 3.142 5.638 ( -1.697 -2.939 0.000) 3.394 6.922 ( 4.282 7.417 0.000) 8.565 6.923 ( 3.961 6.861 0.000) 7.923 7.338 ( -0.292 -0.506 0.000) 0.585 7.393 ( -2.140 -3.707 0.000) 4.280 7.582 ( 1.460 2.528 0.000) 2.919 7.630 ( 4.324 7.489 0.000) 8.647 10.454 ( -4.456 -7.719 0.000) 8.913 10.458 ( -3.176 -5.500 0.000) 6.351 10.597 ( 0.548 0.949 0.000) 1.096 10.627 ( 0.414 0.718 0.000) 0.829 11.158 ( -8.101 -14.032 0.000) 16.203 11.308 ( -7.933 -13.741 0.000) 15.867 14.021 ( 4.636 8.030 0.000) 9.273 14.035 ( 4.357 7.546 0.000) 8.714 15.344 ( 0.629 1.090 0.000) 1.259 15.474 ( -3.168 -5.486 0.000) 6.335 15.566 ( 0.333 0.577 0.000) 0.666 15.610 ( -2.857 -4.949 0.000) 5.715 ======================= Grid point 67 (26/81) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.262 ( 2.710 6.972 0.000) 7.480 3.433 ( -4.889 2.875 0.000) 5.672 3.516 ( 2.330 4.398 0.000) 4.977 3.554 ( 3.357 1.230 0.000) 3.575 3.660 ( -3.143 -1.468 0.000) 3.469 4.238 ( 0.916 20.752 0.000) 20.772 4.423 ( -0.430 6.599 0.000) 6.613 4.945 ( -4.997 14.968 0.000) 15.780 5.399 ( 1.615 0.412 0.000) 1.667 5.442 ( 0.718 -1.428 0.000) 1.598 5.536 ( 2.142 -6.477 0.000) 6.822 5.593 ( 5.494 -11.218 0.000) 12.491 7.039 ( 0.015 7.476 0.000) 7.476 7.042 ( -0.625 8.230 0.000) 8.254 7.316 ( 1.128 -4.488 0.000) 4.627 7.321 ( 0.483 -5.831 0.000) 5.851 7.621 ( 0.126 1.852 0.000) 1.856 7.745 ( 0.837 4.747 0.000) 4.820 10.329 ( -1.690 -4.034 0.000) 4.374 10.379 ( -0.855 -2.600 0.000) 2.738 10.650 ( 2.492 2.602 0.000) 3.603 10.693 ( 1.174 5.771 0.000) 5.889 10.916 ( -3.574 -10.467 0.000) 11.061 11.074 ( -2.164 -11.878 0.000) 12.074 14.143 ( 0.560 5.541 0.000) 5.569 14.155 ( 0.307 6.287 0.000) 6.295 15.351 ( -3.473 5.996 0.000) 6.929 15.370 ( -3.941 0.250 0.000) 3.948 15.553 ( 3.514 -8.452 0.000) 9.154 15.579 ( 3.043 -4.468 0.000) 5.406 ======================= Grid point 82 (27/81) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.386 ( -2.477 -4.291 0.000) 4.954 3.386 ( 2.477 4.291 0.000) 4.954 3.593 ( -0.000 -0.000 0.000) 0.000 3.600 ( -1.864 -3.229 0.000) 3.729 3.600 ( 1.864 3.229 0.000) 3.729 4.494 ( -0.000 -0.000 0.000) 0.000 4.499 ( -0.000 -0.000 0.000) 0.000 5.147 ( -0.000 -0.000 0.000) 0.000 5.413 ( -0.556 -0.963 0.000) 1.112 5.413 ( 0.556 0.963 0.000) 1.112 5.431 ( -0.741 -1.283 0.000) 1.482 5.431 ( 0.741 1.283 0.000) 1.482 7.178 ( -1.449 -2.510 0.000) 2.898 7.178 ( 1.449 2.510 0.000) 2.898 7.209 ( -1.418 -2.455 0.000) 2.835 7.209 ( 1.418 2.455 0.000) 2.835 7.640 ( -0.000 -0.000 0.000) 0.000 7.796 ( -0.000 -0.000 0.000) 0.000 10.285 ( -0.000 -0.000 0.000) 0.000 10.351 ( -0.000 -0.000 0.000) 0.000 10.741 ( -3.219 -5.576 0.000) 6.439 10.741 ( 3.219 5.576 0.000) 6.439 10.852 ( -4.742 -8.213 0.000) 9.484 10.852 ( 4.742 8.213 0.000) 9.484 14.202 ( -0.000 -0.000 0.000) 0.000 14.225 ( -0.000 -0.000 0.000) 0.000 15.416 ( -2.262 -3.918 0.000) 4.524 15.416 ( 2.262 3.918 0.000) 4.524 15.473 ( -2.850 -4.936 0.000) 5.699 15.473 ( 2.850 4.936 0.000) 5.699 ======================= Grid point 241 (28/81) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 0.000 0.000 29.467) 29.467 0.572 ( -0.000 -0.000 29.467) 29.467 1.011 ( 0.000 0.000 52.776) 52.776 1.531 ( 0.000 0.000 -18.156) 18.156 1.531 ( -0.000 0.000 -18.156) 18.156 2.777 ( 0.000 0.000 8.970) 8.970 2.777 ( -0.000 0.000 8.970) 8.970 2.869 ( -0.000 0.000 -41.567) 41.567 3.074 ( -0.000 0.000 -4.536) 4.536 3.074 ( -0.000 -0.000 -4.536) 4.536 4.837 ( 0.000 -0.000 29.638) 29.638 5.750 ( -0.000 0.000 -13.953) 13.953 6.140 ( 0.000 0.000 0.180) 0.180 6.140 ( 0.000 0.000 0.180) 0.180 6.149 ( 0.000 0.000 -0.181) 0.181 6.149 ( 0.000 0.000 -0.181) 0.181 9.757 ( 0.000 0.000 2.217) 2.217 9.856 ( 0.000 0.000 -1.914) 1.914 11.737 ( -0.000 -0.000 0.355) 0.355 11.737 ( 0.000 0.000 0.355) 0.355 11.754 ( 0.000 -0.000 -0.365) 0.365 11.754 ( -0.000 -0.000 -0.365) 0.365 13.517 ( -0.000 -0.000 0.456) 0.456 13.517 ( 0.000 -0.000 0.456) 0.456 13.539 ( -0.000 -0.000 -0.446) 0.446 13.539 ( 0.000 0.000 -0.446) 0.446 13.795 ( 0.000 0.000 0.235) 0.235 13.806 ( 0.000 0.000 -0.239) 0.239 16.229 ( 0.000 0.000 0.486) 0.486 16.252 ( 0.000 0.000 -0.483) 0.483 ======================= Grid point 242 (29/81) ======================= q-point: ( 0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 14.900 8.602 20.621) 26.856 0.808 ( 18.735 10.817 19.063) 28.834 1.455 ( 30.352 17.524 35.176) 49.656 1.586 ( 4.545 2.624 -16.408) 17.226 1.666 ( 10.683 6.168 -18.615) 22.331 2.708 ( 0.444 0.256 -6.400) 6.420 2.815 ( 3.180 1.836 8.296) 9.072 3.095 ( 1.755 1.013 -4.315) 4.767 3.171 ( 18.664 10.775 -20.638) 29.839 3.220 ( 11.882 6.860 -4.217) 14.353 4.854 ( 1.454 0.840 27.294) 27.346 5.700 ( -3.733 -2.155 -13.263) 13.946 6.153 ( 1.190 0.687 0.274) 1.402 6.167 ( 1.491 0.861 -0.278) 1.744 6.245 ( 8.395 4.847 1.430) 9.798 6.481 ( 18.985 10.961 -18.302) 28.558 8.468 ( -45.970 -26.541 42.513) 68.007 9.144 ( -43.457 -25.090 -5.366) 50.466 11.708 ( -3.907 -2.256 0.017) 4.512 11.708 ( -2.480 -1.432 -0.011) 2.864 12.185 ( 19.118 11.038 0.258) 22.077 12.348 ( -0.216 -0.125 -11.480) 11.483 13.319 ( -16.091 -9.290 2.319) 18.725 13.491 ( -2.920 -1.686 -9.074) 9.680 13.516 ( -0.103 -0.059 0.254) 0.280 13.528 ( -0.848 -0.490 -0.258) 1.012 14.004 ( 16.185 9.344 1.922) 18.787 14.038 ( 20.817 12.019 -0.312) 24.040 15.959 ( -10.273 -5.931 11.112) 16.254 16.153 ( -6.301 -3.638 -1.823) 7.501 ======================= Grid point 243 (30/81) ======================= q-point: ( 0.13 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 18.128 10.466 11.734) 23.997 1.320 ( 22.605 13.051 10.195) 28.022 1.739 ( 8.124 4.691 -12.328) 15.492 1.992 ( 15.783 9.113 -19.588) 26.755 2.259 ( 35.656 20.586 18.359) 45.080 2.816 ( 8.233 4.753 2.175) 9.752 2.926 ( 6.128 3.538 6.625) 9.693 3.160 ( 3.864 2.231 -3.729) 5.815 3.602 ( 19.617 11.326 -3.253) 22.884 3.692 ( 24.349 14.058 -15.680) 32.192 4.910 ( 3.340 1.928 21.130) 21.479 5.580 ( -6.155 -3.554 -10.791) 12.921 6.198 ( 2.557 1.477 0.424) 2.983 6.219 ( 2.876 1.660 -0.435) 3.349 6.504 ( 12.704 7.335 3.575) 15.099 6.875 ( 14.093 8.136 -18.309) 24.495 7.795 ( -16.555 -9.558 19.931) 27.617 8.208 ( -32.796 -18.935 -4.083) 38.089 11.570 ( -7.616 -4.397 0.876) 8.838 11.612 ( -5.772 -3.333 -0.872) 6.722 11.957 ( -22.741 -13.129 7.332) 27.263 12.337 ( -8.777 -5.067 -10.825) 14.829 12.865 ( -17.892 -10.330 11.301) 23.548 13.297 ( -12.566 -7.255 -9.879) 17.554 13.508 ( -0.618 -0.357 0.199) 0.741 13.517 ( 0.378 0.218 -0.197) 0.480 14.431 ( 16.758 9.675 5.545) 20.129 14.624 ( 24.324 14.044 -3.412) 28.294 15.805 ( -4.614 -2.664 7.276) 9.018 16.072 ( 0.351 0.203 -4.613) 4.631 ======================= Grid point 244 (31/81) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 17.396 10.043 6.858) 21.225 1.838 ( 20.671 11.934 7.747) 25.094 1.960 ( 10.305 5.950 -8.089) 14.388 2.374 ( 15.784 9.113 -18.802) 26.186 3.041 ( 18.843 10.879 10.982) 24.373 3.099 ( 8.294 4.789 4.746) 10.689 3.124 ( 27.671 15.976 6.643) 32.635 3.279 ( 6.067 3.503 -2.995) 7.619 4.109 ( 22.366 12.913 -1.332) 25.860 4.287 ( 25.041 14.457 -12.188) 31.378 5.013 ( 5.305 3.063 13.385) 14.721 5.426 ( -6.239 -3.602 -6.548) 9.735 6.274 ( 3.774 2.179 0.589) 4.398 6.302 ( 4.151 2.397 -0.607) 4.832 6.814 ( 12.903 7.449 4.862) 15.672 7.158 ( 9.729 5.617 -11.749) 16.256 7.516 ( -9.598 -5.541 5.756) 12.488 7.639 ( -14.203 -8.200 -0.985) 16.430 11.352 ( -10.544 -6.087 1.576) 12.276 11.428 ( -20.484 -11.827 8.560) 25.155 11.429 ( -9.684 -5.591 -1.606) 11.296 11.866 ( -25.346 -14.633 -11.242) 31.352 12.560 ( -10.613 -6.128 10.277) 15.994 12.943 ( -16.583 -9.574 -7.326) 20.502 13.509 ( 0.843 0.487 0.636) 1.162 13.538 ( 1.442 0.833 -0.595) 1.768 14.745 ( 9.749 5.629 6.479) 12.989 15.083 ( 13.587 7.845 -9.274) 18.226 15.741 ( -0.361 -0.208 11.174) 11.182 16.118 ( 2.339 1.351 -6.073) 6.647 ======================= Grid point 245 (32/81) ======================= q-point: ( 0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 14.991 8.655 4.213) 17.815 2.215 ( 10.842 6.259 -5.033) 13.493 2.292 ( 17.571 10.145 6.729) 21.376 2.720 ( 13.314 7.687 -14.561) 21.175 3.309 ( 9.105 5.257 3.297) 11.019 3.370 ( 12.561 7.252 15.357) 21.124 3.442 ( 7.542 4.354 -2.365) 9.024 3.815 ( 24.215 13.980 -6.496) 28.705 4.638 ( 21.982 12.691 2.052) 25.465 4.828 ( 19.059 11.004 -7.145) 23.139 5.149 ( 5.366 3.098 7.061) 9.394 5.353 ( 3.177 1.834 -2.871) 4.658 6.373 ( 4.489 2.592 0.793) 5.244 6.411 ( 4.917 2.839 -0.805) 5.734 7.095 ( 10.178 5.876 4.813) 12.700 7.261 ( -2.175 -1.256 1.664) 3.013 7.406 ( 3.527 2.036 -3.996) 5.706 7.487 ( -1.340 -0.773 -3.540) 3.863 11.018 ( -13.793 -7.963 5.736) 16.928 11.083 ( -11.853 -6.843 1.568) 13.776 11.159 ( -12.790 -7.384 -1.598) 14.855 11.301 ( -20.809 -12.014 -6.285) 24.836 12.285 ( -12.896 -7.445 5.633) 15.920 12.532 ( -17.732 -10.237 -4.921) 21.058 13.551 ( 2.662 1.537 0.735) 3.160 13.585 ( 2.429 1.403 -0.694) 2.890 14.907 ( 4.356 2.515 5.872) 7.732 15.276 ( 3.646 2.105 -12.443) 13.136 15.781 ( 3.014 1.740 13.035) 13.492 16.154 ( 0.507 0.293 -5.465) 5.496 ======================= Grid point 246 (33/81) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.310 ( 11.480 6.628 2.897) 13.568 2.460 ( 9.514 5.493 -3.347) 11.485 2.670 ( 14.283 8.246 6.020) 17.557 3.011 ( 11.430 6.599 -9.864) 16.477 3.518 ( 8.294 4.789 2.462) 9.889 3.611 ( 7.204 4.159 12.816) 15.279 3.624 ( 7.501 4.331 -1.979) 8.885 4.161 ( 4.331 2.501 -13.216) 14.131 5.115 ( 14.908 8.607 4.532) 17.801 5.179 ( 14.411 8.320 -0.594) 16.650 5.307 ( 10.421 6.017 6.208) 13.540 5.617 ( 15.461 8.927 -5.533) 18.691 6.480 ( 4.359 2.517 1.002) 5.132 6.528 ( 4.726 2.729 -0.996) 5.547 7.217 ( 2.206 1.273 1.873) 3.161 7.333 ( 6.548 3.780 3.922) 8.518 7.450 ( 1.419 0.819 -4.305) 4.606 7.554 ( 4.290 2.477 -1.597) 5.205 10.779 ( -6.439 -3.718 2.675) 7.902 10.808 ( -10.954 -6.324 0.728) 12.670 10.843 ( -13.339 -7.701 -0.728) 15.419 10.911 ( -11.968 -6.910 -2.828) 14.106 11.952 ( -14.866 -8.583 3.477) 17.514 12.117 ( -17.006 -9.818 -3.386) 19.927 13.628 ( 3.675 2.122 0.403) 4.263 13.648 ( 2.693 1.555 -0.396) 3.134 14.970 ( 1.341 0.774 5.283) 5.505 15.309 ( -0.033 -0.019 -10.858) 10.858 15.849 ( 2.285 1.319 10.096) 10.435 16.143 ( -1.255 -0.725 -4.234) 4.476 ======================= Grid point 247 (34/81) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( 7.192 4.152 2.349) 8.631 2.652 ( 6.462 3.731 -2.618) 7.908 2.965 ( 10.454 6.036 5.789) 13.387 3.268 ( 10.188 5.882 -7.511) 13.957 3.689 ( 5.867 3.388 2.106) 7.095 3.708 ( 1.364 0.787 8.428) 8.574 3.783 ( 5.600 3.233 -1.817) 6.717 4.103 ( -6.767 -3.907 -9.370) 12.200 5.370 ( 8.540 4.931 2.420) 10.154 5.444 ( 7.644 4.413 -0.951) 8.878 5.666 ( 15.730 9.082 6.803) 19.395 5.956 ( 11.824 6.826 -5.173) 14.600 6.571 ( 3.199 1.847 1.164) 3.873 6.627 ( 3.433 1.982 -1.132) 4.122 7.298 ( 4.142 2.392 -0.548) 4.815 7.428 ( 1.689 0.975 -4.324) 4.744 7.526 ( 4.234 2.445 3.825) 6.208 7.634 ( 2.350 1.357 1.044) 2.908 10.556 ( -10.269 -5.929 0.531) 11.870 10.582 ( -7.777 -4.490 -0.542) 8.996 10.706 ( -0.076 -0.044 0.477) 0.485 10.727 ( -3.895 -2.249 -0.396) 4.515 11.601 ( -14.181 -8.187 2.962) 16.640 11.745 ( -13.747 -7.937 -3.048) 16.164 13.706 ( 2.065 1.192 0.149) 2.389 13.713 ( 3.171 1.831 -0.143) 3.664 14.986 ( 0.166 0.096 4.945) 4.949 15.297 ( -0.723 -0.418 -9.283) 9.321 15.885 ( 0.890 0.514 7.359) 7.430 16.105 ( -1.692 -0.977 -3.096) 3.661 ======================= Grid point 248 (35/81) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.648 ( 2.448 1.413 2.176) 3.567 2.757 ( 2.279 1.316 -2.380) 3.548 3.148 ( 4.355 2.514 6.226) 8.003 3.477 ( 6.315 3.646 -7.914) 10.761 3.709 ( -0.382 -0.221 4.907) 4.926 3.786 ( 2.132 1.231 2.007) 3.176 3.877 ( 2.087 1.205 -1.777) 2.994 3.928 ( -6.150 -3.551 -4.841) 8.595 5.511 ( 3.089 1.783 1.628) 3.921 5.569 ( 2.753 1.589 -0.481) 3.215 5.937 ( 6.179 3.567 4.763) 8.578 6.147 ( 4.080 2.356 -3.792) 6.048 6.625 ( 1.179 0.681 1.251) 1.849 6.684 ( 1.258 0.726 -1.200) 1.884 7.384 ( 2.509 1.449 -3.032) 4.194 7.445 ( -0.031 -0.018 -5.101) 5.101 7.605 ( 1.992 1.150 5.284) 5.763 7.666 ( 0.460 0.265 2.531) 2.586 10.383 ( -3.882 -2.242 1.437) 4.708 10.453 ( -2.822 -1.629 -1.488) 3.582 10.690 ( -0.053 -0.030 1.262) 1.264 10.749 ( 2.375 1.371 -1.108) 2.958 11.326 ( -7.445 -4.298 3.652) 9.340 11.501 ( -5.886 -3.398 -3.608) 7.695 13.740 ( 0.770 0.444 0.578) 1.060 13.767 ( 1.248 0.721 -0.544) 1.541 14.986 ( -0.036 -0.021 4.785) 4.785 15.283 ( -0.345 -0.199 -8.521) 8.531 15.897 ( 0.179 0.104 5.935) 5.939 16.074 ( -0.756 -0.437 -2.426) 2.578 ======================= Grid point 257 (36/81) ======================= q-point: ( 0.07 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 11.072 19.177 13.314) 25.838 1.172 ( 12.887 22.320 11.337) 28.157 1.697 ( 4.592 7.953 -13.371) 16.221 1.888 ( 8.405 14.558 -19.454) 25.710 2.027 ( 19.981 34.609 22.596) 45.909 2.766 ( 3.566 6.176 -0.607) 7.157 2.896 ( 3.430 5.942 7.097) 9.871 3.143 ( 2.165 3.749 -3.896) 5.824 3.478 ( 10.206 17.677 -3.502) 20.710 3.536 ( 13.308 23.050 -16.987) 31.575 4.890 ( 1.598 2.769 23.039) 23.260 5.617 ( -3.294 -5.706 -11.642) 13.377 6.188 ( 1.434 2.484 0.191) 2.875 6.200 ( 1.499 2.597 -0.279) 3.011 6.423 ( 6.823 11.818 3.113) 13.997 6.781 ( 8.852 15.333 -19.594) 26.408 7.914 ( -12.279 -21.268 25.668) 35.524 8.429 ( -21.421 -37.102 -4.928) 43.124 11.616 ( -3.830 -6.634 0.720) 7.695 11.649 ( -2.596 -4.497 -0.662) 5.235 12.109 ( -12.048 -20.868 4.811) 24.572 12.362 ( 0.022 0.038 -6.447) 6.447 13.001 ( -11.876 -20.570 6.811) 24.710 13.308 ( -6.855 -11.874 -6.993) 15.391 13.501 ( -0.855 -1.480 0.312) 1.737 13.541 ( -0.191 -0.331 -2.568) 2.596 14.398 ( 12.440 21.547 2.432) 24.999 14.411 ( 14.021 24.285 0.659) 28.050 15.887 ( -0.548 -0.950 4.565) 4.695 16.025 ( -3.557 -6.161 -1.933) 7.372 ======================= Grid point 258 (37/81) ======================= q-point: ( 0.13 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 12.677 19.635 7.666) 24.597 1.654 ( 16.612 18.319 7.870) 25.952 1.900 ( 7.028 10.751 -9.087) 15.734 2.227 ( 12.653 13.190 -19.532) 26.751 2.781 ( 26.260 28.252 10.601) 40.002 2.961 ( 9.041 9.302 8.947) 15.758 3.055 ( 5.916 9.059 5.286) 12.042 3.247 ( 3.770 6.170 -3.163) 7.892 3.911 ( 16.782 18.101 -2.091) 24.772 4.066 ( 19.395 21.431 -13.665) 31.972 4.969 ( 3.511 3.906 16.101) 16.936 5.478 ( -5.055 -6.127 -8.169) 11.394 6.254 ( 2.310 3.857 0.299) 4.506 6.272 ( 2.888 3.610 -0.432) 4.643 6.698 ( 10.099 10.952 4.656) 15.608 7.067 ( 8.630 9.709 -14.316) 19.331 7.602 ( -7.534 -8.201 9.324) 14.524 7.781 ( -16.542 -20.056 -1.489) 26.040 11.434 ( -7.665 -9.195 2.016) 12.139 11.514 ( -6.487 -6.466 -1.551) 9.289 11.628 ( -16.937 -17.386 8.335) 25.663 12.087 ( -17.968 -19.110 -13.318) 29.418 12.638 ( -8.578 -11.200 11.957) 18.493 13.019 ( -8.958 -16.770 -6.604) 20.127 13.485 ( 0.819 -1.050 0.876) 1.594 13.537 ( 0.046 0.930 -1.487) 1.755 14.746 ( 4.798 18.162 4.859) 19.403 14.922 ( 16.920 13.499 -2.792) 21.825 15.819 ( -7.107 3.031 4.402) 8.892 16.013 ( 6.780 -5.172 -3.709) 9.299 ======================= Grid point 259 (38/81) ======================= q-point: ( 0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 10.928 19.379 4.208) 22.642 2.109 ( 14.717 13.550 4.737) 20.559 2.161 ( 8.964 13.699 -3.478) 16.737 2.578 ( 12.612 10.360 -16.563) 23.254 3.235 ( 10.604 9.374 13.371) 19.471 3.247 ( 7.848 9.440 4.778) 13.173 3.403 ( 5.153 8.628 -1.911) 10.230 3.543 ( 25.106 21.612 -0.916) 33.140 4.414 ( 19.205 16.309 0.478) 25.200 4.623 ( 19.355 17.449 -10.206) 27.986 5.093 ( 5.162 4.718 9.026) 11.418 5.342 ( -2.572 -4.072 -3.571) 5.995 6.348 ( 3.018 4.927 0.505) 5.800 6.374 ( 3.744 4.611 -0.602) 5.969 6.982 ( 10.075 8.441 5.194) 14.133 7.272 ( 3.809 4.683 -6.613) 8.954 7.399 ( -5.056 -4.600 1.337) 6.965 7.495 ( -2.545 -5.188 -1.452) 5.958 11.136 ( -11.745 -13.262 5.392) 18.518 11.232 ( -12.605 -8.210 3.255) 15.391 11.283 ( -10.497 -9.240 -1.947) 14.119 11.527 ( -20.294 -17.085 -8.058) 27.725 12.383 ( -8.965 -10.864 6.910) 15.689 12.657 ( -12.042 -16.756 -5.054) 21.244 13.514 ( 2.656 0.709 1.072) 2.951 13.568 ( 1.648 1.980 -1.195) 2.839 14.943 ( 0.259 12.132 5.259) 13.225 15.243 ( 7.038 7.194 -8.877) 13.420 15.762 ( -1.263 1.222 9.818) 9.974 16.077 ( 5.430 -4.897 -4.892) 8.798 ======================= Grid point 260 (39/81) ======================= q-point: ( 0.27 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 7.543 18.443 2.158) 20.042 2.408 ( 7.303 12.310 -2.749) 14.575 2.527 ( 13.258 12.506 5.627) 19.074 2.882 ( 11.184 7.974 -11.478) 17.900 3.465 ( 6.565 9.480 2.675) 11.837 3.498 ( 8.735 5.200 10.353) 14.509 3.604 ( 5.648 10.880 2.118) 12.440 4.071 ( 12.860 10.513 -11.252) 20.063 4.912 ( 18.989 13.431 4.191) 23.634 5.047 ( 11.400 10.021 -2.875) 15.448 5.217 ( 5.201 3.642 5.169) 8.187 5.431 ( 13.116 5.469 -3.715) 14.689 6.457 ( 3.074 5.533 0.744) 6.373 6.494 ( 3.842 5.180 -0.781) 6.497 7.196 ( 4.287 3.378 3.060) 6.257 7.274 ( 2.644 3.271 4.363) 6.060 7.428 ( 1.435 -0.266 -4.926) 5.137 7.492 ( 4.657 1.466 -2.917) 5.688 10.844 ( -7.691 -8.259 3.379) 11.781 10.940 ( -11.532 -7.655 1.331) 13.906 10.971 ( -11.466 -10.766 -1.301) 15.782 11.075 ( -15.374 -9.435 -3.818) 18.438 12.081 ( -11.574 -12.073 4.017) 17.200 12.261 ( -13.564 -15.339 -3.543) 20.780 13.591 ( 3.698 2.895 0.825) 4.768 13.631 ( 2.288 3.253 -0.865) 4.070 15.021 ( -2.351 7.538 4.895) 9.290 15.341 ( -1.077 3.768 -10.976) 11.655 15.791 ( 3.578 -1.080 10.939) 11.559 16.097 ( 2.921 -5.494 -4.360) 7.598 ======================= Grid point 261 (40/81) ======================= q-point: ( 0.33 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.556 ( 3.155 16.677 1.048) 17.005 2.638 ( 4.412 11.596 -2.038) 12.574 2.855 ( 10.634 9.724 5.680) 15.488 3.145 ( 10.204 6.431 -7.646) 14.281 3.652 ( 4.895 1.780 7.384) 9.036 3.663 ( 4.876 8.064 1.858) 9.605 3.790 ( 2.719 10.074 1.649) 10.564 4.190 ( -4.026 1.377 -11.579) 12.336 5.261 ( 9.613 6.099 3.529) 11.919 5.340 ( 9.815 6.159 -1.297) 11.659 5.459 ( 16.396 8.162 7.275) 19.708 5.774 ( 15.447 5.785 -5.539) 17.399 6.563 ( 2.197 5.491 0.957) 5.991 6.609 ( 2.864 5.099 -0.942) 5.924 7.268 ( 2.796 3.610 0.421) 4.585 7.401 ( 3.537 2.702 -0.169) 4.455 7.468 ( 3.879 1.063 -0.137) 4.025 7.587 ( 3.882 0.784 -0.060) 3.960 10.675 ( -8.962 -7.033 -0.001) 11.392 10.683 ( -8.697 -5.733 -0.145) 10.417 10.711 ( -4.021 -3.967 1.539) 5.854 10.780 ( -7.597 -5.937 -1.543) 9.764 11.736 ( -12.672 -12.145 2.937) 17.796 11.875 ( -12.794 -13.177 -2.851) 18.586 13.693 ( 3.139 4.540 0.255) 5.525 13.707 ( 1.534 4.365 -0.305) 4.637 15.032 ( -2.954 4.593 4.572) 7.122 15.327 ( -2.574 1.302 -9.247) 9.687 15.839 ( 3.360 -2.082 8.061) 8.978 16.075 ( 1.355 -5.620 -3.317) 6.665 ======================= Grid point 262 (41/81) ======================= q-point: ( 0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.728 ( -1.674 14.196 0.615) 14.308 2.793 ( 0.447 9.664 -1.768) 9.835 3.094 ( 6.418 6.449 6.080) 10.943 3.371 ( 8.554 4.112 -6.138) 11.303 3.701 ( 0.800 -0.817 5.907) 6.016 3.805 ( 2.463 6.443 0.531) 6.918 3.909 ( -0.039 8.303 -0.526) 8.320 4.059 ( -10.035 1.213 -6.653) 12.101 5.450 ( 6.097 2.595 1.902) 6.894 5.512 ( 5.474 2.019 -0.546) 5.860 5.805 ( 12.562 3.986 5.259) 14.189 6.039 ( 9.766 1.014 -4.294) 10.716 6.640 ( 0.373 4.754 1.098) 4.893 6.692 ( 0.863 4.327 -1.061) 4.538 7.361 ( 2.800 3.356 -1.967) 4.793 7.448 ( 0.576 1.077 -4.956) 5.104 7.562 ( 3.959 1.162 4.856) 6.372 7.640 ( 1.975 -0.589 1.963) 2.846 10.455 ( -7.452 -3.863 0.831) 8.435 10.499 ( -5.223 -3.603 -1.006) 6.424 10.681 ( -0.330 -2.081 0.568) 2.182 10.703 ( 2.981 -0.342 -0.323) 3.018 11.411 ( -9.956 -9.953 3.130) 14.422 11.562 ( -8.246 -9.571 -3.150) 13.021 13.767 ( -0.286 4.792 0.280) 4.808 13.781 ( 0.882 4.939 -0.316) 5.027 15.022 ( -2.406 3.109 4.377) 5.883 15.294 ( -1.476 -0.047 -7.896) 8.033 15.865 ( 2.156 -2.317 5.832) 6.635 16.041 ( 1.305 -5.075 -2.439) 5.780 ======================= Grid point 263 (42/81) ======================= q-point: ( 0.47 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( -6.586 11.407 0.536) 13.183 2.847 ( -4.107 7.114 -1.723) 8.393 3.190 ( -1.002 1.735 6.588) 6.886 3.485 ( 1.108 -1.920 -6.029) 6.423 3.698 ( 0.387 -0.671 4.479) 4.545 3.882 ( 0.261 -0.453 -3.740) 3.777 3.932 ( -6.520 11.293 -0.635) 13.055 3.954 ( -3.495 6.054 -0.960) 7.056 5.519 ( 0.613 -1.062 1.531) 1.961 5.572 ( 0.725 -1.255 -0.379) 1.498 5.943 ( 1.759 -3.046 4.179) 5.462 6.131 ( 2.264 -3.922 -3.444) 5.689 6.668 ( -2.015 3.490 1.148) 4.190 6.723 ( -1.725 2.988 -1.108) 3.624 7.409 ( -0.432 0.749 -3.114) 3.232 7.455 ( -0.552 0.957 -4.864) 4.987 7.609 ( 0.397 -0.688 4.820) 4.885 7.651 ( 0.821 -1.423 2.869) 3.306 10.365 ( -0.260 0.450 1.292) 1.393 10.432 ( 0.254 -0.440 -1.524) 1.606 10.677 ( 0.681 -1.179 1.548) 2.062 10.748 ( 0.913 -1.581 -1.385) 2.292 11.249 ( 1.685 -2.918 3.873) 5.134 11.430 ( 1.965 -3.403 -3.656) 5.367 13.789 ( -2.413 4.180 0.533) 4.856 13.816 ( -2.217 3.840 -0.556) 4.468 15.016 ( -1.660 2.876 4.309) 5.440 15.280 ( -0.002 0.003 -7.450) 7.450 15.872 ( 1.428 -2.474 5.065) 5.815 16.026 ( 2.432 -4.212 -2.103) 5.298 ======================= Grid point 274 (43/81) ======================= q-point: ( 0.13 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( 12.539 21.718 3.940) 25.386 2.038 ( 10.641 18.431 5.721) 22.038 2.164 ( 8.434 14.609 -4.709) 17.513 2.511 ( 8.117 14.060 -17.414) 23.808 3.184 ( 6.957 12.051 13.935) 19.693 3.224 ( 7.020 12.160 4.040) 14.610 3.408 ( 5.394 9.343 -1.785) 10.935 3.426 ( 16.218 28.090 1.547) 32.472 4.321 ( 12.242 21.204 -0.027) 24.484 4.534 ( 13.406 23.221 -11.366) 29.123 5.070 ( 3.430 5.941 9.873) 12.022 5.346 ( -3.529 -6.112 -4.053) 8.139 6.350 ( 3.090 5.352 0.220) 6.184 6.366 ( 3.129 5.419 -0.433) 6.273 6.932 ( 6.541 11.329 5.346) 14.132 7.254 ( 4.752 8.231 -9.351) 13.334 7.446 ( -6.673 -11.557 1.182) 13.397 7.474 ( -2.597 -4.498 1.190) 5.328 11.172 ( -8.899 -15.414 5.105) 18.517 11.312 ( -7.595 -13.154 4.173) 15.752 11.330 ( -6.907 -11.964 -2.376) 14.017 11.629 ( -13.189 -22.844 -8.965) 27.860 12.402 ( -7.046 -12.204 7.305) 15.872 12.663 ( -10.171 -17.617 -4.379) 20.808 13.489 ( 1.016 1.760 1.400) 2.468 13.564 ( 1.148 1.988 -1.739) 2.880 15.078 ( 6.774 11.732 2.477) 13.772 15.153 ( 5.814 10.070 -0.748) 11.652 15.886 ( -1.065 -1.845 -0.041) 2.131 15.893 ( -0.665 -1.151 -0.347) 1.374 ======================= Grid point 275 (44/81) ======================= q-point: ( 0.20 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.360 ( 8.451 21.418 1.247) 23.058 2.399 ( 10.639 15.966 2.489) 19.347 2.485 ( 9.000 16.942 0.375) 19.188 2.791 ( 9.083 10.299 -12.910) 18.847 3.419 ( 7.022 7.913 12.085) 16.062 3.457 ( 6.445 10.427 2.409) 12.492 3.628 ( 6.182 12.890 1.774) 14.406 3.964 ( 14.623 18.670 -7.262) 24.802 4.761 ( 14.683 17.059 3.212) 22.736 4.974 ( 11.546 15.911 -7.131) 20.912 5.201 ( 1.893 5.264 4.138) 6.958 5.285 ( 5.671 -0.204 -0.456) 5.693 6.469 ( 3.181 6.724 0.340) 7.447 6.489 ( 3.682 6.410 -0.476) 7.408 7.144 ( 6.045 6.816 4.805) 10.300 7.301 ( -2.126 0.310 2.313) 3.157 7.397 ( 2.737 1.852 -5.166) 6.133 7.432 ( 2.226 -0.054 -2.592) 3.417 10.880 ( -7.453 -11.135 3.607) 13.876 11.025 ( -10.212 -14.408 -2.303) 17.810 11.047 ( -9.149 -10.355 2.493) 14.041 11.220 ( -12.455 -12.918 -4.680) 18.545 12.126 ( -8.939 -13.911 4.225) 17.067 12.297 ( -10.532 -17.767 -3.065) 20.880 13.560 ( 3.439 4.030 1.299) 5.455 13.626 ( 2.451 3.871 -1.451) 4.806 15.190 ( -4.773 11.037 2.805) 12.347 15.353 ( 6.498 3.215 -4.534) 8.551 15.775 ( -4.957 0.099 4.833) 6.923 15.939 ( 6.172 -7.975 -2.531) 10.397 ======================= Grid point 276 (45/81) ======================= q-point: ( 0.27 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( 6.408 14.446 0.813) 15.825 2.731 ( 3.676 21.258 -1.598) 21.632 2.815 ( 8.251 16.480 3.597) 18.777 3.047 ( 9.140 8.158 -7.988) 14.626 3.584 ( 5.096 3.188 8.595) 10.488 3.659 ( 5.415 7.960 1.074) 9.687 3.861 ( 3.789 13.603 3.486) 14.545 4.262 ( 2.334 9.104 -11.736) 15.035 5.160 ( 11.371 9.875 5.951) 16.193 5.242 ( 8.326 9.263 -0.622) 12.471 5.303 ( 7.768 4.692 3.401) 9.691 5.550 ( 15.178 5.329 -4.803) 16.788 6.594 ( 2.348 7.581 0.539) 7.955 6.620 ( 3.116 6.964 -0.545) 7.649 7.260 ( 2.642 3.452 0.994) 4.459 7.368 ( 3.976 5.133 4.041) 7.647 7.421 ( 1.903 -0.129 -4.161) 4.577 7.523 ( 4.158 1.333 -0.908) 4.460 10.695 ( -3.430 -6.083 1.262) 7.097 10.742 ( -6.870 -9.419 -0.814) 11.687 10.786 ( -9.022 -8.292 1.670) 12.367 10.890 ( -11.793 -9.195 -2.656) 15.188 11.803 ( -10.542 -14.691 2.900) 18.313 11.930 ( -10.747 -16.482 -2.409) 19.823 13.684 ( 4.167 6.323 0.754) 7.610 13.724 ( 2.692 5.822 -0.888) 6.475 15.181 ( -6.249 7.389 3.308) 10.227 15.411 ( -3.113 2.770 -8.225) 9.221 15.740 ( 2.956 -3.553 7.823) 9.087 15.947 ( 4.434 -8.693 -2.720) 10.130 ======================= Grid point 277 (46/81) ======================= q-point: ( 0.33 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.890 ( 2.688 13.032 0.020) 13.306 2.952 ( -1.332 17.745 -2.753) 18.006 3.092 ( 4.026 15.149 4.801) 16.393 3.280 ( 7.874 7.030 -4.667) 11.541 3.665 ( 2.422 -0.202 6.560) 6.996 3.803 ( 3.767 3.789 -0.759) 5.396 4.027 ( -0.280 12.746 2.422) 12.977 4.285 ( -8.068 9.328 -8.146) 14.781 5.363 ( 6.665 3.667 2.832) 8.117 5.432 ( 5.819 2.885 -0.457) 6.511 5.598 ( 14.600 4.574 4.861) 16.054 5.837 ( 12.907 0.059 -4.524) 13.677 6.699 ( 0.496 7.641 0.719) 7.690 6.733 ( 1.318 6.870 -0.666) 7.027 7.348 ( 2.881 3.286 -1.005) 4.484 7.439 ( 1.459 0.549 -4.404) 4.672 7.503 ( 4.265 2.941 4.563) 6.904 7.594 ( 2.839 0.313 0.908) 2.997 10.544 ( -7.024 -5.625 0.059) 8.999 10.564 ( -7.552 -5.770 -0.098) 9.504 10.647 ( 1.481 -2.312 0.275) 2.760 10.672 ( -2.771 -4.282 -0.549) 5.130 11.468 ( -10.047 -13.634 2.738) 17.155 11.593 ( -8.837 -13.961 -2.489) 16.709 13.820 ( 2.432 7.647 0.090) 8.025 13.828 ( 1.011 7.298 -0.233) 7.371 15.138 ( -5.553 5.373 3.272) 8.391 15.349 ( -4.533 0.719 -6.442) 7.910 15.773 ( 4.306 -4.120 5.253) 7.944 15.927 ( 3.523 -8.506 -2.067) 9.436 ======================= Grid point 278 (47/81) ======================= q-point: ( 0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.020 ( -2.888 12.104 -0.615) 12.459 3.052 ( -5.392 13.656 -2.984) 14.982 3.253 ( -1.354 10.891 6.401) 12.705 3.443 ( 3.562 3.036 -3.407) 5.789 3.680 ( 0.665 -1.218 4.879) 5.072 3.867 ( 1.157 0.518 -3.609) 3.825 4.113 ( -3.980 11.294 1.568) 12.077 4.231 ( -10.548 14.460 -3.671) 18.271 5.473 ( 3.404 -0.231 1.597) 3.766 5.524 ( 3.159 -0.742 -0.238) 3.253 5.820 ( 8.252 -2.575 3.582) 9.357 5.992 ( 7.579 -5.634 -3.299) 10.003 6.761 ( -2.120 6.804 0.822) 7.174 6.799 ( -1.463 5.962 -0.796) 6.190 7.411 ( 1.450 0.868 -1.724) 2.415 7.460 ( 0.956 -0.732 -3.726) 3.916 7.585 ( 1.953 1.367 3.640) 4.351 7.629 ( 0.657 0.418 1.740) 1.906 10.393 ( -3.627 -2.287 0.666) 4.339 10.434 ( -2.185 -2.636 -1.110) 3.599 10.648 ( 1.167 -0.921 0.990) 1.786 10.691 ( 3.578 -0.855 -0.804) 3.765 11.208 ( -3.997 -9.396 3.410) 10.766 11.364 ( -2.052 -9.462 -3.108) 10.169 13.896 ( -2.178 7.389 0.221) 7.707 13.909 ( -1.369 7.153 -0.351) 7.291 15.105 ( -3.869 4.871 3.116) 6.957 15.293 ( -1.801 -0.009 -5.127) 5.434 15.797 ( 3.111 -4.219 3.485) 6.294 15.906 ( 3.837 -7.822 -1.512) 8.842 ======================= Grid point 290 (48/81) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.671 ( 7.607 13.175 3.252) 15.557 2.832 ( 9.433 16.338 1.569) 18.931 2.842 ( 12.430 21.530 -3.127) 25.057 3.001 ( 6.099 10.564 -8.506) 14.871 3.553 ( 2.933 5.081 9.182) 10.896 3.644 ( 4.217 7.304 1.020) 8.496 3.903 ( 7.581 13.131 4.268) 15.751 4.288 ( 7.279 12.607 -10.602) 18.008 5.096 ( 8.614 14.920 6.506) 18.415 5.235 ( 5.186 8.982 -1.291) 10.451 5.271 ( 2.246 3.890 1.248) 4.662 5.409 ( 6.041 10.464 -3.393) 12.550 6.615 ( 4.223 7.314 0.280) 8.450 6.630 ( 4.114 7.126 -0.306) 8.234 7.249 ( 2.272 3.936 1.993) 4.963 7.366 ( 3.158 5.469 3.615) 7.277 7.402 ( 0.186 0.322 -4.674) 4.688 7.487 ( 1.865 3.230 -1.031) 3.869 10.694 ( -3.914 -6.779 1.482) 7.967 10.753 ( -6.231 -10.792 -1.046) 12.505 10.828 ( -6.315 -10.938 2.021) 12.791 10.955 ( -7.626 -13.208 -3.249) 15.594 11.819 ( -9.091 -15.746 2.852) 18.404 11.937 ( -9.949 -17.233 -2.088) 20.008 13.679 ( 4.219 7.308 0.965) 8.494 13.729 ( 3.533 6.119 -1.130) 7.156 15.342 ( 0.571 0.990 0.867) 1.434 15.407 ( 2.665 4.617 -1.953) 5.678 15.754 ( -2.920 -5.058 1.403) 6.007 15.786 ( -1.964 -3.402 -0.098) 3.930 ======================= Grid point 291 (49/81) ======================= q-point: ( 0.27 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.920 ( 6.324 10.943 2.726) 12.930 3.107 ( 2.161 15.072 -1.854) 15.339 3.182 ( 7.754 11.268 -3.634) 14.153 3.288 ( 6.396 20.926 -2.857) 22.067 3.627 ( 1.823 1.331 7.251) 7.594 3.754 ( 3.792 1.197 -0.487) 4.006 4.143 ( 3.630 13.423 5.133) 14.822 4.481 ( 0.309 12.200 -9.118) 15.234 5.311 ( 4.094 5.264 5.471) 8.626 5.381 ( 3.832 3.806 0.476) 5.422 5.431 ( 8.963 7.142 1.284) 11.532 5.624 ( 9.817 1.532 -4.232) 10.799 6.759 ( 2.627 8.295 0.306) 8.706 6.772 ( 3.063 7.612 -0.201) 8.208 7.324 ( 2.443 2.142 0.212) 3.256 7.412 ( 0.842 -0.771 -3.653) 3.827 7.490 ( 3.204 6.511 2.932) 7.827 7.553 ( 2.764 1.861 0.570) 3.380 10.586 ( -4.206 -5.139 0.399) 6.653 10.607 ( -1.349 -4.644 1.222) 4.988 10.618 ( -4.934 -6.456 -0.248) 8.129 10.698 ( -6.729 -8.754 -2.129) 11.245 11.491 ( -9.434 -15.398 2.524) 18.234 11.596 ( -8.975 -15.769 -1.909) 18.245 13.844 ( 4.419 8.789 0.397) 9.845 13.867 ( 3.457 7.908 -0.579) 8.650 15.305 ( -5.936 4.336 1.937) 7.602 15.450 ( -3.537 1.009 -5.408) 6.540 15.658 ( 1.287 -4.098 4.540) 6.250 15.760 ( 3.967 -8.894 -0.983) 9.788 ======================= Grid point 292 (50/81) ======================= q-point: ( 0.33 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.114 ( 3.762 8.930 1.482) 9.803 3.235 ( -2.152 10.431 -3.118) 11.097 3.397 ( 3.781 9.664 1.102) 10.436 3.517 ( -3.194 15.817 -2.046) 16.266 3.650 ( 0.736 -0.818 5.663) 5.769 3.842 ( 4.138 2.942 -4.309) 6.659 4.301 ( -1.609 13.638 5.564) 14.817 4.560 ( -7.251 16.080 -5.833) 18.579 5.410 ( 3.491 1.062 2.281) 4.303 5.463 ( 2.928 0.251 0.087) 2.940 5.630 ( 9.184 -1.648 2.252) 9.599 5.769 ( 9.243 -6.673 -2.968) 11.780 6.868 ( -0.456 8.553 0.369) 8.573 6.884 ( 0.328 7.630 -0.282) 7.643 7.372 ( 2.336 -0.984 -0.270) 2.549 7.410 ( 1.410 -3.227 -1.848) 3.977 7.585 ( 1.156 3.662 2.067) 4.361 7.630 ( 2.167 4.060 0.079) 4.603 10.435 ( -5.134 -5.278 0.240) 7.367 10.451 ( -3.874 -4.902 -0.305) 6.256 10.621 ( 2.147 0.206 -0.357) 2.186 10.623 ( 2.031 -0.342 -0.326) 2.085 11.191 ( -6.912 -12.945 2.884) 14.955 11.312 ( -5.363 -13.179 -2.216) 14.400 13.992 ( 1.530 8.542 -0.024) 8.678 13.995 ( 0.769 8.517 -0.136) 8.552 15.246 ( -5.683 5.175 1.767) 7.886 15.356 ( -5.309 0.122 -3.063) 6.131 15.679 ( 4.474 -4.865 2.061) 6.923 15.740 ( 4.433 -9.329 -0.717) 10.354 ======================= Grid point 293 (51/81) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.213 ( -2.671 4.627 -0.049) 5.343 3.253 ( -5.160 8.938 -1.267) 10.398 3.502 ( -1.880 3.256 0.749) 3.834 3.534 ( -6.705 11.613 0.575) 13.422 3.653 ( 0.789 -1.367 4.807) 5.059 3.909 ( -2.933 5.081 -7.365) 9.416 4.359 ( -7.085 12.272 5.728) 15.284 4.573 ( -10.165 17.606 -4.108) 20.741 5.449 ( 1.073 -1.859 1.377) 2.551 5.490 ( 1.308 -2.266 0.055) 2.617 5.706 ( 4.693 -8.128 1.967) 9.589 5.816 ( 6.370 -11.033 -2.308) 12.947 6.909 ( -4.250 7.361 0.402) 8.509 6.928 ( -3.633 6.292 -0.391) 7.276 7.388 ( 1.651 -2.860 -0.427) 3.330 7.404 ( 2.413 -4.179 -0.965) 4.921 7.614 ( -0.869 1.505 2.068) 2.702 7.676 ( -1.859 3.220 -0.666) 3.778 10.356 ( 0.797 -1.380 0.599) 1.703 10.392 ( 0.868 -1.503 -0.933) 1.971 10.647 ( -0.478 0.828 0.080) 0.959 10.669 ( 0.725 -1.256 -0.703) 1.612 11.041 ( 3.725 -6.451 3.491) 8.227 11.184 ( 4.526 -7.840 -2.548) 9.405 14.049 ( -3.978 6.890 0.015) 7.956 14.053 ( -3.585 6.210 -0.153) 7.172 15.220 ( -3.667 6.352 1.495) 7.486 15.305 ( -0.931 1.612 -2.101) 2.807 15.695 ( 3.240 -5.611 1.101) 6.572 15.731 ( 5.179 -8.970 -0.455) 10.367 ======================= Grid point 307 (52/81) ======================= q-point: ( 0.27 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.122 ( 5.046 8.740 2.259) 10.342 3.306 ( 3.369 5.835 -6.884) 9.632 3.425 ( 6.582 11.400 5.295) 14.188 3.586 ( 0.971 1.683 3.356) 3.878 3.729 ( -1.197 -2.073 -0.330) 2.416 3.778 ( 9.457 16.379 -6.466) 19.988 4.398 ( 6.445 11.163 8.106) 15.227 4.731 ( 6.420 11.119 -6.985) 14.616 5.388 ( 1.408 2.438 3.735) 4.677 5.436 ( 0.919 1.592 0.573) 1.926 5.532 ( 1.396 2.418 0.054) 2.792 5.613 ( -1.205 -2.088 -2.535) 3.498 6.923 ( 4.236 7.337 0.092) 8.472 6.924 ( 4.004 6.936 0.074) 8.009 7.339 ( -0.303 -0.526 0.164) 0.629 7.376 ( -1.525 -2.641 -1.507) 3.402 7.599 ( 1.515 2.625 1.400) 3.339 7.630 ( 3.632 6.290 -0.062) 7.264 10.458 ( -4.422 -7.659 0.317) 8.850 10.461 ( -3.523 -6.103 0.194) 7.049 10.592 ( 0.625 1.083 -0.329) 1.293 10.612 ( 0.486 0.841 -1.265) 1.595 11.186 ( -7.965 -13.796 2.701) 16.158 11.291 ( -7.883 -13.655 -1.755) 15.864 14.023 ( 4.609 7.984 0.136) 9.220 14.033 ( 4.411 7.641 -0.274) 8.827 15.354 ( 0.418 0.724 1.111) 1.391 15.438 ( -1.590 -2.753 -2.858) 4.275 15.590 ( -1.161 -2.011 1.618) 2.830 15.613 ( -2.740 -4.746 0.184) 5.484 ======================= Grid point 308 (53/81) ======================= q-point: ( 0.33 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.270 ( 2.176 6.433 0.995) 6.864 3.375 ( -1.231 3.345 -4.236) 5.536 3.567 ( -0.370 4.989 4.540) 6.756 3.619 ( 2.597 1.596 4.990) 5.848 3.664 ( -2.862 -1.163 0.898) 3.217 4.050 ( 1.087 12.742 -13.295) 18.447 4.583 ( -1.076 13.544 10.535) 17.193 4.895 ( -4.150 15.404 -5.032) 16.728 5.417 ( 0.676 -0.159 1.572) 1.719 5.450 ( 0.686 -1.147 0.573) 1.454 5.534 ( 2.931 -7.347 0.007) 7.910 5.580 ( 5.349 -10.578 -1.334) 11.928 7.040 ( -0.126 7.585 0.084) 7.586 7.042 ( -0.567 8.110 -0.004) 8.130 7.315 ( 1.082 -4.459 -0.074) 4.589 7.318 ( 0.641 -5.399 -0.238) 5.442 7.641 ( 0.197 1.990 1.960) 2.800 7.728 ( 0.705 4.094 -1.698) 4.488 10.337 ( -1.636 -3.794 0.749) 4.198 10.372 ( -1.055 -2.773 -0.706) 3.050 10.646 ( 2.314 2.598 -0.243) 3.488 10.671 ( 1.309 4.295 -1.650) 4.783 10.953 ( -3.206 -9.686 3.284) 10.718 11.060 ( -2.314 -11.219 -1.486) 11.551 14.144 ( 0.521 5.683 0.153) 5.709 14.153 ( 0.342 6.208 -0.216) 6.222 15.353 ( -3.454 5.307 0.211) 6.335 15.366 ( -3.773 1.263 -0.327) 3.993 15.558 ( 3.366 -8.010 0.446) 8.700 15.576 ( 3.008 -5.255 -0.299) 6.063 ======================= Grid point 323 (54/81) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.373 ( -1.586 -2.747 -1.025) 3.333 3.373 ( 1.586 2.747 -1.025) 3.333 3.612 ( -1.152 -1.996 0.994) 2.510 3.612 ( 1.152 1.996 0.994) 2.510 3.676 ( -0.000 -0.000 8.472) 8.472 4.191 ( -0.000 -0.000 -16.321) 16.321 4.767 ( -0.000 -0.000 12.761) 12.761 5.103 ( -0.000 -0.000 -4.602) 4.602 5.406 ( -0.199 -0.345 -0.438) 0.592 5.406 ( 0.199 0.345 -0.438) 0.592 5.438 ( -0.330 -0.571 0.443) 0.795 5.438 ( 0.330 0.571 0.443) 0.795 7.179 ( -1.073 -1.859 0.086) 2.148 7.179 ( 1.073 1.859 0.086) 2.148 7.209 ( -1.051 -1.820 -0.053) 2.103 7.209 ( 1.051 1.820 -0.053) 2.102 7.662 ( -0.000 -0.000 2.231) 2.231 7.773 ( -0.000 -0.000 -2.339) 2.339 10.296 ( -0.000 -0.000 1.023) 1.023 10.342 ( -0.000 -0.000 -0.918) 0.918 10.719 ( -1.490 -2.582 -1.563) 3.366 10.719 ( 1.490 2.582 -1.563) 3.366 10.873 ( -2.567 -4.446 1.501) 5.349 10.873 ( 2.567 4.446 1.501) 5.349 14.205 ( -0.000 -0.000 0.337) 0.337 14.222 ( -0.000 -0.000 -0.341) 0.341 15.424 ( -2.293 -3.971 0.776) 4.651 15.424 ( 2.293 3.971 0.776) 4.651 15.465 ( -2.708 -4.691 -0.771) 5.471 15.465 ( 2.708 4.691 -0.771) 5.471 ======================= Grid point 482 (55/81) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 0.000 0.000 -26.016) 26.016 1.102 ( 0.000 -0.000 -26.016) 26.016 1.102 ( 0.000 0.000 26.016) 26.016 1.102 ( 0.000 0.000 26.016) 26.016 1.987 ( 0.000 0.000 -49.805) 49.805 1.987 ( -0.000 -0.000 49.805) 49.805 2.950 ( 0.000 -0.000 -8.331) 8.331 2.950 ( 0.000 0.000 -8.331) 8.331 2.950 ( 0.000 -0.000 8.331) 8.331 2.950 ( -0.000 0.000 8.331) 8.331 5.373 ( 0.000 -0.000 -25.103) 25.103 5.373 ( 0.000 -0.000 25.103) 25.103 6.144 ( 0.000 -0.000 -0.255) 0.255 6.144 ( 0.000 0.000 -0.255) 0.255 6.144 ( 0.000 0.000 0.255) 0.255 6.144 ( 0.000 -0.000 0.255) 0.255 9.808 ( 0.000 -0.000 -2.904) 2.904 9.808 ( 0.000 0.000 2.904) 2.904 11.745 ( 0.000 0.000 -0.509) 0.509 11.745 ( 0.000 0.000 -0.509) 0.509 11.745 ( -0.000 0.000 0.509) 0.509 11.745 ( 0.000 -0.000 0.509) 0.509 13.528 ( -0.000 0.000 -0.637) 0.637 13.528 ( 0.000 0.000 -0.637) 0.637 13.528 ( -0.000 0.000 0.637) 0.637 13.528 ( 0.000 0.000 0.637) 0.637 13.800 ( 0.000 0.000 -0.335) 0.335 13.800 ( 0.000 0.000 0.335) 0.335 16.240 ( 0.000 0.000 -0.685) 0.685 16.240 ( 0.000 -0.000 0.685) 0.685 ======================= Grid point 484 (56/81) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 8.143 4.701 -22.603) 24.481 1.204 ( 8.143 4.701 22.603) 24.481 1.244 ( 11.522 6.652 -24.358) 27.755 1.244 ( 11.522 6.652 24.358) 27.755 2.185 ( 15.480 8.937 -38.883) 42.795 2.185 ( 15.480 8.937 38.883) 42.795 2.977 ( 2.281 1.317 -7.867) 8.296 2.977 ( 2.281 1.317 7.867) 8.296 3.115 ( 13.425 7.751 -5.900) 16.586 3.115 ( 13.425 7.751 5.900) 16.586 5.349 ( -1.822 -1.052 -23.243) 23.338 5.349 ( -1.822 -1.052 23.243) 23.338 6.160 ( 1.339 0.773 -0.390) 1.595 6.160 ( 1.339 0.773 0.390) 1.595 6.297 ( 11.556 6.672 -4.686) 14.142 6.297 ( 11.556 6.672 4.686) 14.142 8.965 ( -46.198 -26.672 -14.940) 55.397 8.965 ( -46.198 -26.672 14.940) 55.397 11.708 ( -3.189 -1.841 -0.020) 3.682 11.708 ( -3.189 -1.841 0.020) 3.682 12.212 ( 14.374 8.299 -3.359) 16.935 12.212 ( 14.374 8.299 3.359) 16.935 13.378 ( -10.893 -6.289 -4.000) 13.198 13.378 ( -10.893 -6.289 4.000) 13.198 13.522 ( -0.479 -0.277 -0.362) 0.661 13.522 ( -0.479 -0.277 0.362) 0.661 14.027 ( 18.765 10.834 -0.821) 21.683 14.027 ( 18.765 10.834 0.821) 21.683 16.097 ( -8.765 -5.061 -4.408) 11.040 16.097 ( -8.765 -5.061 4.408) 11.040 ======================= Grid point 486 (57/81) ======================= q-point: ( 0.13 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 12.628 7.291 -15.969) 21.625 1.458 ( 12.628 7.291 15.969) 21.625 1.608 ( 18.034 10.412 -19.124) 28.273 1.608 ( 18.034 10.412 19.124) 28.273 2.647 ( 22.047 12.729 -18.841) 31.672 2.647 ( 22.047 12.729 18.841) 31.672 3.060 ( 4.723 2.727 -6.652) 8.602 3.060 ( 4.723 2.727 6.652) 8.602 3.549 ( 22.200 12.817 -0.900) 25.651 3.549 ( 22.200 12.817 0.900) 25.651 5.298 ( -2.293 -1.324 -18.449) 18.638 5.298 ( -2.293 -1.324 18.449) 18.638 6.208 ( 2.715 1.567 -0.608) 3.193 6.208 ( 2.715 1.567 0.608) 3.193 6.620 ( 14.532 8.390 -9.158) 19.117 6.620 ( 14.532 8.390 9.158) 19.117 8.077 ( -27.910 -16.114 -10.260) 33.821 8.077 ( -27.910 -16.114 10.260) 33.821 11.591 ( -6.701 -3.869 -1.236) 7.835 11.591 ( -6.701 -3.869 1.236) 7.835 12.131 ( -16.676 -9.628 -10.439) 21.903 12.131 ( -16.676 -9.628 10.439) 21.903 13.086 ( -12.964 -7.485 -11.678) 18.985 13.086 ( -12.964 -7.485 11.678) 18.985 13.513 ( -0.112 -0.065 -0.281) 0.309 13.513 ( -0.112 -0.065 0.281) 0.309 14.538 ( 20.208 11.667 -5.342) 23.938 14.538 ( 20.208 11.667 5.342) 23.938 15.954 ( -2.511 -1.450 -7.547) 8.085 15.954 ( -2.511 -1.450 7.547) 8.085 ======================= Grid point 488 (58/81) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( 13.887 8.017 -10.206) 19.007 1.777 ( 13.887 8.017 10.206) 19.007 2.052 ( 18.646 10.765 -14.561) 25.993 2.052 ( 18.646 10.765 14.561) 25.993 3.179 ( 21.857 12.619 -2.780) 25.391 3.179 ( 21.857 12.619 2.780) 25.391 3.199 ( 6.942 4.008 -5.149) 9.527 3.199 ( 6.942 4.008 5.149) 9.527 4.122 ( 25.241 14.573 -4.216) 29.450 4.122 ( 25.241 14.573 4.216) 29.450 5.253 ( -1.101 -0.636 -11.313) 11.384 5.253 ( -1.101 -0.636 11.313) 11.384 6.288 ( 3.962 2.288 -0.845) 4.653 6.288 ( 3.962 2.288 0.845) 4.653 6.951 ( 12.939 7.470 -9.427) 17.666 6.951 ( 12.939 7.470 9.427) 17.666 7.599 ( -13.479 -7.782 -3.224) 15.894 7.599 ( -13.479 -7.782 3.224) 15.894 11.391 ( -10.121 -5.843 -2.249) 11.901 11.391 ( -10.121 -5.843 2.249) 11.901 11.634 ( -22.265 -12.855 -12.322) 28.510 11.634 ( -22.265 -12.855 12.322) 28.510 12.766 ( -14.170 -8.181 -10.707) 19.555 12.766 ( -14.170 -8.181 10.707) 19.555 13.524 ( 1.150 0.664 -0.869) 1.587 13.524 ( 1.150 0.664 0.869) 1.587 14.901 ( 10.394 6.001 -9.401) 15.246 14.901 ( 10.394 6.001 9.401) 15.246 15.957 ( 1.853 1.070 -10.574) 10.789 15.957 ( 1.853 1.070 10.574) 10.789 ======================= Grid point 490 (59/81) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.100 ( 13.026 7.521 -6.402) 16.347 2.100 ( 13.026 7.521 6.402) 16.347 2.469 ( 16.314 9.419 -11.589) 22.117 2.469 ( 16.314 9.419 11.589) 22.117 3.381 ( 8.172 4.718 -3.872) 10.200 3.381 ( 8.172 4.718 3.872) 10.200 3.636 ( 15.638 9.028 -12.143) 21.760 3.636 ( 15.638 9.028 12.143) 21.760 4.707 ( 23.226 13.410 -5.213) 27.321 4.707 ( 23.226 13.410 5.213) 27.321 5.272 ( 3.542 2.045 -5.601) 6.936 5.272 ( 3.542 2.045 5.601) 6.936 6.392 ( 4.706 2.717 -1.130) 5.550 6.392 ( 4.706 2.717 1.130) 5.550 7.211 ( 8.005 4.622 -6.491) 11.295 7.211 ( 8.005 4.622 6.491) 11.295 7.407 ( -2.587 -1.494 -4.022) 5.011 7.407 ( -2.587 -1.494 4.022) 5.011 11.121 ( -12.315 -7.110 -2.238) 14.395 11.121 ( -12.315 -7.110 2.238) 14.395 11.157 ( -17.111 -9.879 -8.190) 21.388 11.157 ( -17.111 -9.879 8.190) 21.388 12.412 ( -15.578 -8.994 -7.149) 19.357 12.412 ( -15.578 -8.994 7.149) 19.357 13.568 ( 2.538 1.466 -1.010) 3.100 13.568 ( 2.538 1.466 1.010) 3.100 15.061 ( 3.858 2.228 -9.998) 10.946 15.061 ( 3.858 2.228 9.998) 10.946 16.004 ( 1.663 0.960 -10.143) 10.323 16.004 ( 1.663 0.960 10.143) 10.323 ======================= Grid point 492 (60/81) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( 10.563 6.099 -4.359) 12.953 2.382 ( 10.563 6.099 4.359) 12.953 2.822 ( 13.494 7.791 -9.507) 18.252 2.822 ( 13.494 7.791 9.507) 18.252 3.574 ( 7.823 4.517 -3.085) 9.546 3.574 ( 7.823 4.517 3.085) 9.546 3.882 ( 4.964 2.866 -15.174) 16.220 3.882 ( 4.964 2.866 15.174) 16.220 5.163 ( 14.147 8.168 -1.246) 16.383 5.163 ( 14.147 8.168 1.246) 16.383 5.471 ( 13.647 7.879 -9.311) 18.304 5.471 ( 13.647 7.879 9.311) 18.304 6.504 ( 4.549 2.626 -1.412) 5.439 6.504 ( 4.549 2.626 1.412) 5.439 7.291 ( 1.238 0.715 -5.342) 5.530 7.291 ( 1.238 0.715 5.342) 5.530 7.485 ( 6.128 3.538 -5.009) 8.670 7.485 ( 6.128 3.538 5.009) 8.670 10.826 ( -12.142 -7.010 -1.030) 14.058 10.826 ( -12.142 -7.010 1.030) 14.058 10.844 ( -9.158 -5.287 -3.840) 11.251 10.844 ( -9.158 -5.287 3.840) 11.251 12.035 ( -16.007 -9.242 -4.793) 19.095 12.035 ( -16.007 -9.242 4.793) 19.095 13.638 ( 3.177 1.834 -0.565) 3.712 13.638 ( 3.177 1.834 0.565) 3.712 15.112 ( 0.880 0.508 -9.332) 9.388 15.112 ( 0.880 0.508 9.332) 9.388 16.026 ( 0.160 0.093 -8.050) 8.052 16.026 ( 0.160 0.093 8.050) 8.052 ======================= Grid point 494 (61/81) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.591 ( 6.855 3.958 -3.482) 8.647 2.591 ( 6.855 3.958 3.482) 8.647 3.108 ( 10.545 6.088 -8.635) 14.927 3.108 ( 10.545 6.088 8.635) 14.927 3.738 ( 5.706 3.295 -2.744) 7.138 3.738 ( 5.706 3.295 2.744) 7.138 3.899 ( -2.529 -1.460 -11.149) 11.526 3.899 ( -2.529 -1.460 11.149) 11.526 5.414 ( 8.024 4.633 -2.060) 9.491 5.414 ( 8.024 4.633 2.060) 9.491 5.822 ( 13.466 7.774 -8.470) 17.706 5.822 ( 13.466 7.774 8.470) 17.706 6.599 ( 3.322 1.918 -1.623) 4.166 6.599 ( 3.322 1.918 1.623) 4.166 7.332 ( 2.063 1.191 -4.042) 4.692 7.332 ( 2.063 1.191 4.042) 4.692 7.610 ( 4.082 2.357 -3.416) 5.822 7.610 ( 4.082 2.357 3.416) 5.822 10.569 ( -9.032 -5.215 -0.759) 10.457 10.569 ( -9.032 -5.215 0.759) 10.457 10.717 ( -1.915 -1.106 -0.637) 2.301 10.717 ( -1.915 -1.106 0.637) 2.301 11.672 ( -13.986 -8.075 -4.240) 16.697 11.672 ( -13.986 -8.075 4.240) 16.697 13.709 ( 2.624 1.515 -0.206) 3.037 13.709 ( 2.624 1.515 0.206) 3.037 15.118 ( -0.112 -0.065 -8.726) 8.727 15.118 ( -0.112 -0.065 8.726) 8.727 16.018 ( -0.628 -0.363 -6.057) 6.100 16.018 ( -0.628 -0.363 6.057) 6.100 ======================= Grid point 496 (62/81) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( 2.370 1.368 -3.198) 4.209 2.701 ( 2.370 1.368 3.198) 4.209 3.304 ( 5.102 2.946 -9.505) 11.183 3.304 ( 5.102 2.946 9.505) 11.183 3.818 ( -2.934 -1.694 -6.245) 7.105 3.818 ( -2.934 -1.694 6.245) 7.105 3.833 ( 2.104 1.215 -2.652) 3.596 3.833 ( 2.104 1.215 2.652) 3.596 5.546 ( 2.901 1.675 -1.780) 3.794 5.546 ( 2.901 1.675 1.780) 3.794 6.049 ( 5.062 2.923 -6.212) 8.530 6.049 ( 5.062 2.923 6.212) 8.530 6.654 ( 1.221 0.705 -1.732) 2.234 6.654 ( 1.221 0.705 1.732) 2.234 7.373 ( 1.024 0.591 -1.881) 2.222 7.373 ( 1.024 0.591 1.881) 2.222 7.675 ( 1.376 0.794 -1.730) 2.349 7.675 ( 1.376 0.794 1.730) 2.349 10.418 ( -3.359 -1.940 -2.068) 4.396 10.418 ( -3.359 -1.940 2.068) 4.396 10.720 ( 1.101 0.635 -1.742) 2.156 10.720 ( 1.101 0.635 1.742) 2.156 11.414 ( -6.567 -3.792 -5.137) 9.160 11.414 ( -6.567 -3.792 5.137) 9.160 13.754 ( 1.014 0.586 -0.793) 1.414 13.754 ( 1.014 0.586 0.793) 1.414 15.114 ( -0.134 -0.077 -8.393) 8.395 15.114 ( -0.134 -0.077 8.393) 8.395 16.005 ( -0.363 -0.210 -4.897) 4.915 16.005 ( -0.363 -0.210 4.897) 4.915 ======================= Grid point 514 (63/81) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 7.360 12.748 -17.423) 22.809 1.391 ( 7.360 12.748 17.423) 22.809 1.490 ( 9.534 16.513 -20.567) 28.046 1.490 ( 9.534 16.513 20.567) 28.046 2.507 ( 12.011 20.803 -24.334) 34.193 2.507 ( 12.011 20.803 24.334) 34.193 3.038 ( 2.649 4.588 -6.999) 8.778 3.038 ( 2.649 4.588 6.999) 8.778 3.408 ( 11.584 20.063 -2.041) 23.257 3.408 ( 11.584 20.063 2.041) 23.257 5.312 ( -1.355 -2.346 -19.997) 20.179 5.312 ( -1.355 -2.346 19.997) 20.179 6.194 ( 1.449 2.510 -0.366) 2.922 6.194 ( 1.449 2.510 0.366) 2.922 6.527 ( 8.230 14.255 -8.453) 18.504 6.527 ( 8.230 14.255 8.453) 18.504 8.270 ( -19.044 -32.985 -12.598) 40.117 8.270 ( -19.044 -32.985 12.598) 40.117 11.633 ( -3.198 -5.538 -0.960) 6.467 11.633 ( -3.198 -5.538 0.960) 6.467 12.226 ( -6.205 -10.747 -7.162) 14.328 12.226 ( -6.205 -10.747 7.162) 14.328 13.152 ( -8.046 -13.937 -8.601) 18.247 13.152 ( -8.046 -13.937 8.601) 18.247 13.511 ( -0.361 -0.625 -0.855) 1.119 13.511 ( -0.361 -0.625 0.855) 1.119 14.420 ( 13.587 23.533 -0.014) 27.173 14.420 ( 13.587 23.533 0.014) 27.173 15.971 ( -2.941 -5.095 -3.803) 7.005 15.971 ( -2.941 -5.095 3.803) 7.005 ======================= Grid point 516 (64/81) ======================= q-point: ( 0.13 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 9.804 14.981 -11.344) 21.195 1.693 ( 9.804 14.981 11.344) 21.195 1.882 ( 14.790 15.653 -15.688) 26.644 1.882 ( 14.790 15.653 15.688) 26.644 2.980 ( 16.978 18.347 -7.158) 26.002 2.980 ( 16.978 18.347 7.158) 26.002 3.164 ( 4.626 7.464 -5.498) 10.360 3.164 ( 4.626 7.464 5.498) 10.360 3.899 ( 18.973 20.589 -2.827) 28.140 3.899 ( 18.973 20.589 2.827) 28.140 5.263 ( -1.353 -1.783 -13.977) 14.155 5.263 ( -1.353 -1.783 13.977) 14.155 6.262 ( 2.626 3.688 -0.535) 4.559 6.262 ( 2.626 3.688 0.535) 4.559 6.835 ( 10.496 11.658 -9.813) 18.503 6.835 ( 10.496 11.658 9.813) 18.503 7.729 ( -13.493 -15.769 -4.359) 21.206 7.729 ( -13.493 -15.769 4.359) 21.206 11.476 ( -6.984 -7.512 -2.281) 10.507 11.476 ( -6.984 -7.512 2.281) 10.507 11.835 ( -17.144 -18.303 -12.744) 28.131 11.835 ( -17.144 -18.303 12.744) 28.131 12.853 ( -9.267 -13.926 -10.436) 19.716 12.853 ( -9.267 -13.926 10.436) 19.716 13.508 ( 0.695 -0.072 -1.462) 1.620 13.508 ( 0.695 -0.072 1.462) 1.620 14.846 ( 9.484 15.980 -5.054) 19.258 14.846 ( 9.484 15.980 5.054) 19.258 15.920 ( 0.901 -1.709 -5.657) 5.978 15.920 ( 0.901 -1.709 5.657) 5.978 ======================= Grid point 518 (65/81) ======================= q-point: ( 0.20 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 9.462 15.784 -6.733) 19.596 2.026 ( 9.462 15.784 6.733) 19.596 2.302 ( 15.101 13.155 -12.213) 23.457 2.302 ( 15.101 13.155 12.213) 23.457 3.323 ( 6.512 8.017 -3.714) 10.976 3.323 ( 6.512 8.017 3.714) 10.976 3.471 ( 15.435 14.939 -7.201) 22.656 3.471 ( 15.435 14.939 7.201) 22.656 4.466 ( 21.223 18.271 -5.616) 28.563 4.466 ( 21.223 18.271 5.616) 28.563 5.244 ( 0.906 -0.006 -6.682) 6.744 5.244 ( 0.906 -0.006 6.682) 6.744 6.360 ( 3.416 4.739 -0.785) 5.894 6.360 ( 3.416 4.739 0.785) 5.894 7.117 ( 9.226 8.115 -8.471) 14.924 7.117 ( 9.226 8.115 8.471) 14.924 7.448 ( -5.848 -6.187 -3.098) 9.060 7.448 ( -5.848 -6.187 3.098) 9.060 11.228 ( -10.481 -10.794 -3.626) 15.476 11.228 ( -10.481 -10.794 3.626) 15.476 11.354 ( -16.683 -12.923 -8.955) 22.924 11.354 ( -16.683 -12.923 8.955) 22.924 12.530 ( -11.090 -13.986 -7.829) 19.491 12.530 ( -11.090 -13.986 7.829) 19.491 13.540 ( 2.238 1.312 -1.560) 3.027 13.540 ( 2.238 1.312 1.560) 3.027 15.076 ( 2.078 9.866 -8.311) 13.067 15.076 ( 2.078 9.866 8.311) 13.067 15.945 ( 3.457 -2.313 -8.758) 9.695 15.945 ( 3.457 -2.313 8.758) 9.695 ======================= Grid point 520 (66/81) ======================= q-point: ( 0.27 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( 7.353 15.340 -3.906) 17.454 2.339 ( 7.353 15.340 3.906) 17.454 2.677 ( 13.246 10.686 -9.731) 19.605 2.677 ( 13.246 10.686 9.731) 19.605 3.519 ( 6.151 8.180 -2.712) 10.588 3.519 ( 6.151 8.180 2.712) 10.588 3.818 ( 8.541 8.721 -14.501) 18.955 3.818 ( 8.541 8.721 14.501) 18.955 4.986 ( 17.419 13.151 -3.513) 22.107 4.986 ( 17.419 13.151 3.513) 22.107 5.332 ( 8.275 3.834 -6.292) 11.080 5.332 ( 8.275 3.834 6.292) 11.080 6.475 ( 3.482 5.350 -1.080) 6.475 6.475 ( 3.482 5.350 1.080) 6.475 7.281 ( 1.840 1.966 -4.923) 5.611 7.281 ( 1.840 1.966 4.923) 5.611 7.412 ( 4.871 2.121 -4.505) 6.965 7.412 ( 4.871 2.121 4.505) 6.965 10.916 ( -9.733 -10.656 -3.493) 14.849 10.916 ( -9.733 -10.656 3.493) 14.849 10.996 ( -13.170 -7.416 -3.675) 15.555 10.996 ( -13.170 -7.416 3.675) 15.555 12.174 ( -12.782 -13.715 -5.224) 19.462 12.174 ( -12.782 -13.715 5.224) 19.462 13.611 ( 3.011 3.044 -1.184) 4.442 13.611 ( 3.011 3.044 1.184) 4.442 15.152 ( -1.769 5.837 -8.696) 10.621 15.152 ( -1.769 5.837 8.696) 10.621 15.976 ( 3.181 -3.601 -8.289) 9.581 15.976 ( 3.181 -3.601 8.289) 9.581 ======================= Grid point 522 (67/81) ======================= q-point: ( 0.33 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.591 ( 3.935 13.770 -2.506) 14.539 2.591 ( 3.935 13.770 2.506) 14.539 2.991 ( 10.860 8.654 -8.136) 16.094 2.991 ( 10.860 8.654 8.136) 16.094 3.697 ( 4.956 6.277 -1.444) 8.127 3.697 ( 4.956 6.277 1.444) 8.127 3.945 ( -0.940 4.407 -12.768) 13.540 3.945 ( -0.940 4.407 12.768) 13.540 5.311 ( 9.376 6.112 -1.914) 11.355 5.311 ( 9.376 6.112 1.914) 11.355 5.629 ( 15.921 6.703 -9.232) 19.587 5.629 ( 15.921 6.703 9.232) 19.587 6.586 ( 2.541 5.301 -1.348) 6.031 6.586 ( 2.541 5.301 1.348) 6.031 7.318 ( 1.485 1.962 -4.579) 5.198 7.318 ( 1.485 1.962 4.579) 5.198 7.545 ( 5.581 2.135 -4.172) 7.288 7.545 ( 5.581 2.135 4.172) 7.288 10.679 ( -9.146 -6.654 -0.265) 11.314 10.679 ( -9.146 -6.654 0.265) 11.314 10.745 ( -5.398 -4.703 -1.986) 7.430 10.745 ( -5.398 -4.703 1.986) 7.430 11.806 ( -12.821 -12.635 -4.060) 18.452 11.806 ( -12.821 -12.635 4.060) 18.452 13.700 ( 2.351 4.426 -0.394) 5.027 13.700 ( 2.351 4.426 0.394) 5.027 15.155 ( -2.569 3.207 -8.180) 9.154 15.155 ( -2.569 3.207 8.180) 9.154 15.982 ( 2.089 -4.153 -6.452) 7.953 15.982 ( 2.089 -4.153 6.452) 7.953 ======================= Grid point 524 (68/81) ======================= q-point: ( 0.40 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.754 ( -0.336 11.410 -1.972) 11.584 2.754 ( -0.336 11.410 1.972) 11.584 3.233 ( 7.394 6.050 -7.927) 12.414 3.233 ( 7.394 6.050 7.927) 12.414 3.799 ( 1.633 0.519 -2.512) 3.041 3.799 ( 1.633 0.519 2.512) 3.041 3.932 ( -4.985 6.948 -4.625) 9.722 3.932 ( -4.985 6.948 4.625) 9.722 5.488 ( 5.673 2.319 -1.854) 6.403 5.488 ( 5.673 2.319 1.854) 6.403 5.929 ( 11.087 2.294 -6.901) 13.259 5.929 ( 11.087 2.294 6.901) 13.259 6.666 ( 0.621 4.540 -1.528) 4.831 6.666 ( 0.621 4.540 1.528) 4.831 7.368 ( 1.237 2.161 -2.667) 3.649 7.368 ( 1.237 2.161 2.667) 3.649 7.637 ( 3.326 0.327 -2.331) 4.075 7.637 ( 3.326 0.327 2.331) 4.075 10.476 ( -6.325 -3.813 -1.273) 7.494 10.476 ( -6.325 -3.813 1.273) 7.494 10.693 ( 1.364 -1.172 -0.664) 1.917 10.693 ( 1.364 -1.172 0.664) 1.917 11.486 ( -9.106 -9.709 -4.438) 14.032 11.486 ( -9.106 -9.709 4.438) 14.032 13.774 ( 0.321 4.839 -0.424) 4.868 13.774 ( 0.321 4.839 0.424) 4.868 15.139 ( -1.915 1.829 -7.694) 8.137 15.139 ( -1.915 1.829 7.694) 8.137 15.972 ( 1.660 -3.985 -4.865) 6.505 15.972 ( 1.660 -3.985 4.865) 6.505 ======================= Grid point 526 (69/81) ======================= q-point: ( 0.47 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.810 ( -5.029 8.710 -1.850) 10.227 2.810 ( -5.029 8.710 1.850) 10.227 3.342 ( -0.521 0.902 -8.559) 8.622 3.342 ( -0.521 0.902 8.559) 8.622 3.793 ( 0.327 -0.566 -5.250) 5.291 3.793 ( 0.327 -0.566 5.250) 5.291 3.934 ( -4.763 8.249 -0.828) 9.561 3.934 ( -4.763 8.249 0.828) 9.561 5.552 ( 0.657 -1.138 -1.673) 2.128 5.552 ( 0.657 -1.138 1.673) 2.128 6.042 ( 2.070 -3.585 -5.589) 6.955 6.042 ( 2.070 -3.585 5.589) 6.955 6.696 ( -1.866 3.233 -1.591) 4.058 6.696 ( -1.866 3.233 1.591) 4.058 7.392 ( -0.660 1.143 -1.385) 1.914 7.392 ( -0.660 1.143 1.385) 1.914 7.668 ( 0.748 -1.296 -1.183) 1.907 7.668 ( 0.748 -1.296 1.183) 1.907 10.397 ( 0.044 -0.077 -1.946) 1.948 10.397 ( 0.044 -0.077 1.946) 1.948 10.713 ( 0.774 -1.341 -2.078) 2.592 10.713 ( 0.774 -1.341 2.078) 2.592 11.341 ( 1.811 -3.136 -5.297) 6.416 11.341 ( 1.811 -3.136 5.297) 6.416 13.802 ( -2.297 3.978 -0.771) 4.657 13.802 ( -2.297 3.978 0.771) 4.657 15.131 ( -0.977 1.692 -7.505) 7.755 15.131 ( -0.977 1.692 7.505) 7.755 15.965 ( 2.056 -3.561 -4.261) 5.921 15.965 ( 2.056 -3.561 4.261) 5.921 ======================= Grid point 548 (70/81) ======================= q-point: ( 0.13 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( 10.252 17.758 -5.938) 21.347 2.038 ( 10.252 17.758 5.938) 21.347 2.226 ( 10.021 17.356 -12.129) 23.426 2.226 ( 10.021 17.356 12.129) 23.426 3.299 ( 6.232 10.795 -2.403) 12.694 3.299 ( 6.232 10.795 2.403) 12.694 3.417 ( 10.428 18.063 -3.017) 21.074 3.417 ( 10.428 18.063 3.017) 21.074 4.364 ( 13.782 23.871 -5.571) 28.121 4.364 ( 13.782 23.871 5.571) 28.121 5.236 ( -0.283 -0.491 -7.384) 7.405 5.236 ( -0.283 -0.491 7.384) 7.405 6.357 ( 3.111 5.388 -0.472) 6.239 6.357 ( 3.111 5.388 0.472) 6.239 7.073 ( 6.367 11.029 -9.083) 15.642 7.073 ( 6.367 11.029 9.083) 15.642 7.471 ( -5.201 -9.008 -1.122) 10.462 7.471 ( -5.201 -9.008 1.122) 10.462 11.267 ( -7.701 -13.339 -4.253) 15.978 11.267 ( -7.701 -13.339 4.253) 15.978 11.444 ( -10.344 -17.916 -9.372) 22.712 11.444 ( -10.344 -17.916 9.372) 22.712 12.549 ( -8.950 -15.502 -7.407) 19.372 12.549 ( -8.950 -15.502 7.407) 19.372 13.525 ( 1.129 1.956 -2.149) 3.118 13.525 ( 1.129 1.956 2.149) 3.118 15.126 ( 6.026 10.437 -2.121) 12.237 15.126 ( 6.026 10.437 2.121) 12.237 15.887 ( -0.768 -1.331 -0.207) 1.551 15.887 ( -0.768 -1.331 0.207) 1.551 ======================= Grid point 550 (71/81) ======================= q-point: ( 0.20 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.394 ( 7.921 19.040 -2.009) 20.720 2.394 ( 7.921 19.040 2.009) 20.720 2.579 ( 11.447 13.809 -8.879) 20.014 2.579 ( 11.447 13.809 8.879) 20.014 3.502 ( 5.733 8.619 -1.445) 10.452 3.502 ( 5.733 8.619 1.445) 10.452 3.777 ( 9.346 14.629 -11.502) 20.824 3.777 ( 9.346 14.629 11.502) 20.824 4.848 ( 15.249 18.396 -5.841) 24.597 4.848 ( 15.249 18.396 5.841) 24.597 5.261 ( 3.006 1.835 -2.218) 4.162 5.261 ( 3.006 1.835 2.218) 4.162 6.478 ( 3.467 6.578 -0.580) 7.459 6.478 ( 3.467 6.578 0.580) 7.459 7.262 ( 3.944 5.112 -6.951) 9.487 7.262 ( 3.944 5.112 6.951) 9.487 7.371 ( 0.662 -0.426 -3.371) 3.462 7.371 ( 0.662 -0.426 3.371) 3.462 10.960 ( -9.003 -13.439 -4.262) 16.727 10.960 ( -9.003 -13.439 4.262) 16.727 11.121 ( -10.482 -10.923 -5.002) 15.944 11.121 ( -10.482 -10.923 5.002) 15.944 12.218 ( -9.993 -15.987 -4.954) 19.493 12.218 ( -9.993 -15.987 4.954) 19.493 13.592 ( 2.970 3.950 -1.922) 5.303 13.592 ( 2.970 3.950 1.922) 5.303 15.263 ( -0.858 7.614 -4.607) 8.941 15.263 ( -0.858 7.614 4.607) 8.941 15.870 ( 2.233 -4.578 -4.627) 6.881 15.870 ( 2.233 -4.578 4.627) 6.881 ======================= Grid point 552 (72/81) ======================= q-point: ( 0.27 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.694 ( 4.258 17.875 -1.999) 18.484 2.694 ( 4.258 17.875 1.999) 18.484 2.909 ( 10.267 12.382 -6.229) 17.249 2.909 ( 10.267 12.382 6.229) 17.249 3.671 ( 4.807 5.343 -0.706) 7.222 3.671 ( 4.807 5.343 0.706) 7.222 4.018 ( 2.485 11.541 -12.372) 17.101 4.018 ( 2.485 11.541 12.372) 17.101 5.224 ( 8.964 9.637 -1.438) 13.239 5.224 ( 8.964 9.637 1.438) 13.239 5.425 ( 12.624 4.893 -7.840) 15.645 5.425 ( 12.624 4.893 7.840) 15.645 6.607 ( 2.756 7.297 -0.780) 7.839 6.607 ( 2.756 7.297 0.780) 7.839 7.314 ( 1.219 1.773 -4.409) 4.906 7.314 ( 1.219 1.773 4.409) 4.906 7.471 ( 5.195 3.186 -4.244) 7.426 7.471 ( 5.195 3.186 4.244) 7.426 10.721 ( -5.218 -7.933 -1.347) 9.590 10.721 ( -5.218 -7.933 1.347) 9.590 10.832 ( -10.234 -8.618 -3.036) 13.720 10.832 ( -10.234 -8.618 3.036) 13.720 11.869 ( -10.780 -15.566 -3.686) 19.290 11.869 ( -10.780 -15.566 3.686) 19.290 13.703 ( 3.438 6.048 -1.157) 7.053 13.703 ( 3.438 6.048 1.157) 7.053 15.272 ( -4.823 5.393 -6.220) 9.542 15.272 ( -4.823 5.393 6.220) 9.542 15.868 ( 3.781 -6.491 -5.520) 9.322 15.868 ( 3.781 -6.491 5.520) 9.322 ======================= Grid point 554 (73/81) ======================= q-point: ( 0.33 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.907 ( 0.333 15.402 -1.788) 15.509 2.907 ( 0.333 15.402 1.788) 15.509 3.187 ( 7.014 10.991 -5.057) 13.985 3.187 ( 7.014 10.991 5.057) 13.985 3.768 ( 2.539 0.473 -3.485) 4.338 3.768 ( 2.539 0.473 3.485) 4.338 4.121 ( -4.015 12.735 -7.638) 15.383 4.121 ( -4.015 12.735 7.638) 15.383 5.409 ( 5.853 3.375 -1.876) 7.012 5.409 ( 5.853 3.375 1.876) 7.012 5.721 ( 13.838 1.897 -7.131) 15.683 5.721 ( 13.838 1.897 7.131) 15.683 6.717 ( 0.901 7.270 -0.991) 7.392 6.717 ( 0.901 7.270 0.991) 7.392 7.365 ( 1.798 2.157 -2.765) 3.941 7.365 ( 1.798 2.157 2.765) 3.941 7.577 ( 3.897 1.380 -2.657) 4.914 7.577 ( 3.897 1.380 2.657) 4.914 10.554 ( -7.401 -5.655 -0.783) 9.347 10.554 ( -7.401 -5.655 0.783) 9.347 10.658 ( -0.412 -3.418 -0.794) 3.533 10.658 ( -0.412 -3.418 0.794) 3.533 11.532 ( -9.530 -13.724 -3.657) 17.104 11.532 ( -9.530 -13.724 3.657) 17.104 13.823 ( 1.736 7.450 -0.237) 7.653 13.823 ( 1.736 7.450 0.237) 7.653 15.227 ( -4.840 3.483 -5.908) 8.394 15.227 ( -4.840 3.483 5.908) 8.394 15.867 ( 3.675 -6.744 -4.217) 8.762 15.867 ( 3.675 -6.744 4.217) 8.762 ======================= Grid point 556 (74/81) ======================= q-point: ( 0.40 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.018 ( -4.234 12.881 -0.706) 13.577 3.018 ( -4.234 12.881 0.706) 13.577 3.364 ( 1.665 7.051 -5.016) 8.812 3.364 ( 1.665 7.051 5.016) 8.812 3.780 ( 0.215 -1.337 -5.288) 5.458 3.780 ( 0.215 -1.337 5.288) 5.458 4.159 ( -6.961 13.922 -3.308) 15.913 4.159 ( -6.961 13.922 3.308) 15.913 5.506 ( 3.156 -0.473 -1.577) 3.560 5.506 ( 3.156 -0.473 1.577) 3.560 5.908 ( 7.993 -4.301 -5.103) 10.413 5.908 ( 7.993 -4.301 5.103) 10.413 6.780 ( -1.799 6.376 -1.136) 6.722 6.780 ( -1.799 6.376 1.136) 6.722 7.407 ( 0.738 1.017 -1.452) 1.920 7.407 ( 0.738 1.017 1.452) 1.920 7.635 ( 1.717 -0.029 -1.271) 2.136 7.635 ( 1.717 -0.029 1.271) 2.136 10.411 ( -2.926 -2.504 -1.172) 4.026 10.411 ( -2.926 -2.504 1.172) 4.026 10.670 ( 2.414 -0.996 -1.262) 2.900 10.670 ( 2.414 -0.996 1.262) 2.900 11.288 ( -3.010 -9.291 -4.570) 10.783 11.288 ( -3.010 -9.291 4.570) 10.783 13.902 ( -1.758 7.250 -0.406) 7.471 13.902 ( -1.758 7.250 0.406) 7.471 15.187 ( -2.923 2.858 -5.361) 6.742 15.187 ( -2.923 2.858 5.361) 6.742 15.863 ( 3.536 -6.414 -3.068) 7.941 15.863 ( 3.536 -6.414 3.068) 7.941 ======================= Grid point 580 (75/81) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.756 ( 8.526 14.768 -5.295) 17.856 2.756 ( 8.526 14.768 5.295) 17.856 2.883 ( 9.448 16.364 -4.026) 19.320 2.883 ( 9.448 16.364 4.026) 19.320 3.650 ( 3.178 5.505 -1.274) 6.483 3.650 ( 3.178 5.505 1.274) 6.483 4.062 ( 7.405 12.826 -11.724) 18.889 4.062 ( 7.405 12.826 11.724) 18.889 5.196 ( 8.407 14.561 -3.273) 17.129 5.196 ( 8.407 14.561 3.273) 17.129 5.326 ( 2.885 4.998 -4.546) 7.346 5.326 ( 2.885 4.998 4.546) 7.346 6.623 ( 4.194 7.265 -0.432) 8.400 6.623 ( 4.194 7.265 0.432) 8.400 7.312 ( 0.865 1.498 -4.393) 4.721 7.312 ( 0.865 1.498 4.393) 4.721 7.440 ( 2.931 5.077 -3.634) 6.897 7.440 ( 2.931 5.077 3.634) 6.897 10.726 ( -5.093 -8.821 -1.697) 10.326 10.726 ( -5.093 -8.821 1.697) 10.326 10.884 ( -6.946 -12.031 -3.739) 14.386 10.884 ( -6.946 -12.031 3.739) 14.386 11.883 ( -9.562 -16.561 -3.404) 19.424 11.883 ( -9.562 -16.561 3.404) 19.424 13.703 ( 3.872 6.706 -1.477) 7.883 13.703 ( 3.872 6.706 1.477) 7.883 15.368 ( 1.368 2.369 -1.829) 3.290 15.368 ( 1.368 2.369 1.829) 3.290 15.777 ( -2.228 -3.860 -0.889) 4.544 15.777 ( -2.228 -3.860 0.889) 4.544 ======================= Grid point 582 (76/81) ======================= q-point: ( 0.27 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.001 ( 4.698 11.384 -5.797) 13.611 3.001 ( 4.698 11.384 5.797) 13.611 3.219 ( 7.188 17.468 -3.977) 19.303 3.219 ( 7.188 17.468 3.977) 19.303 3.726 ( 2.126 0.465 -2.955) 3.670 3.726 ( 2.126 0.465 2.955) 3.670 4.290 ( 2.248 14.182 -9.836) 17.405 4.290 ( 2.248 14.182 9.836) 17.405 5.374 ( 2.513 5.026 -1.399) 5.791 5.374 ( 2.513 5.026 1.399) 5.791 5.516 ( 10.674 3.527 -6.529) 13.000 5.516 ( 10.674 3.527 6.529) 13.000 6.766 ( 2.852 7.987 -0.381) 8.490 6.766 ( 2.852 7.987 0.381) 8.490 7.349 ( 1.529 1.179 -2.529) 3.182 7.349 ( 1.529 1.179 2.529) 3.182 7.540 ( 3.105 3.689 -1.906) 5.185 7.540 ( 3.105 3.689 1.906) 5.185 10.599 ( -3.224 -4.378 -0.882) 5.509 10.599 ( -3.224 -4.378 0.882) 5.509 10.651 ( -5.328 -8.192 -2.511) 10.089 10.651 ( -5.328 -8.192 2.511) 10.089 11.547 ( -9.255 -15.527 -3.068) 18.334 11.547 ( -9.255 -15.527 3.068) 18.334 13.854 ( 3.939 8.347 -0.693) 9.256 13.854 ( 3.939 8.347 0.693) 9.256 15.360 ( -4.756 2.986 -3.923) 6.850 15.360 ( -4.756 2.986 3.923) 6.850 15.727 ( 2.630 -6.822 -2.646) 7.776 15.727 ( 2.630 -6.822 2.646) 7.776 ======================= Grid point 584 (77/81) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.162 ( 1.345 9.202 -3.589) 9.968 3.162 ( 1.345 9.202 3.589) 9.968 3.457 ( 0.588 14.122 -3.999) 14.689 3.457 ( 0.588 14.122 3.999) 14.689 3.752 ( 1.655 -1.071 -5.011) 5.384 3.752 ( 1.655 -1.071 5.011) 5.384 4.428 ( -4.297 16.352 -7.409) 18.459 4.428 ( -4.297 16.352 7.409) 18.459 5.449 ( 2.646 0.666 -1.536) 3.131 5.449 ( 2.646 0.666 1.536) 3.131 5.696 ( 9.590 -4.426 -4.251) 11.386 5.696 ( 9.590 -4.426 4.251) 11.386 6.876 ( -0.098 8.095 -0.464) 8.109 6.876 ( -0.098 8.095 0.464) 8.109 7.379 ( 1.783 -1.267 -1.105) 2.450 7.379 ( 1.783 -1.267 1.105) 2.450 7.620 ( 1.746 3.007 -1.283) 3.706 7.620 ( 1.746 3.007 1.283) 3.706 10.443 ( -4.741 -5.069 -0.516) 6.960 10.443 ( -4.741 -5.069 0.516) 6.960 10.618 ( 2.404 -0.273 -0.108) 2.422 10.618 ( 2.404 -0.273 0.108) 2.422 11.256 ( -6.180 -12.878 -3.524) 14.713 11.256 ( -6.180 -12.878 3.524) 14.713 13.992 ( 1.152 8.545 -0.089) 8.623 13.992 ( 1.152 8.545 0.089) 8.623 15.294 ( -5.297 3.096 -3.138) 6.891 15.294 ( -5.297 3.096 3.138) 6.891 15.717 ( 4.246 -7.540 -1.695) 8.818 15.717 ( 4.246 -7.540 1.695) 8.818 ======================= Grid point 586 (78/81) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.224 ( -3.828 6.630 -1.312) 7.767 3.224 ( -3.828 6.630 1.312) 7.767 3.530 ( -4.708 8.154 -1.254) 9.499 3.530 ( -4.708 8.154 1.254) 9.499 3.765 ( -0.195 0.339 -7.055) 7.066 3.765 ( -0.195 0.339 7.055) 7.066 4.474 ( -9.254 16.028 -5.998) 19.455 4.474 ( -9.254 16.028 5.998) 19.455 5.477 ( 1.159 -2.008 -1.336) 2.676 5.477 ( 1.159 -2.008 1.336) 2.676 5.759 ( 5.637 -9.764 -3.332) 11.757 5.759 ( 5.637 -9.764 3.332) 11.757 6.919 ( -3.943 6.830 -0.544) 7.905 6.919 ( -3.943 6.830 0.544) 7.905 7.388 ( 1.648 -2.855 -0.506) 3.335 7.388 ( 1.648 -2.855 0.506) 3.335 7.653 ( -0.985 1.706 -1.780) 2.655 7.653 ( -0.985 1.706 1.780) 2.655 10.372 ( 0.777 -1.345 -1.019) 1.858 10.372 ( 0.777 -1.345 1.019) 1.858 10.654 ( 0.316 -0.547 -0.651) 0.907 10.654 ( 0.316 -0.547 0.651) 0.907 11.118 ( 3.999 -6.926 -4.120) 8.997 11.118 ( 3.999 -6.926 4.120) 8.997 14.050 ( -3.791 6.566 -0.115) 7.583 14.050 ( -3.791 6.566 0.115) 7.583 15.259 ( -2.462 4.263 -2.462) 5.504 15.259 ( -2.462 4.263 2.462) 5.504 15.717 ( 4.367 -7.564 -1.017) 8.793 15.717 ( 4.367 -7.564 1.017) 8.793 ======================= Grid point 614 (79/81) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.190 ( 4.334 7.506 -4.963) 9.988 3.190 ( 4.334 7.506 4.963) 9.988 3.550 ( 7.217 12.501 -6.740) 15.931 3.550 ( 7.217 12.501 6.740) 15.931 3.717 ( -0.000 -0.001 -0.396) 0.396 3.717 ( -0.000 -0.001 0.396) 0.396 4.570 ( 7.164 12.409 -9.370) 17.121 4.570 ( 7.164 12.409 9.370) 17.121 5.439 ( 0.865 1.498 -0.867) 1.935 5.439 ( 0.865 1.498 0.867) 1.935 5.556 ( 0.231 0.400 -2.761) 2.799 5.556 ( 0.231 0.400 2.761) 2.799 6.925 ( 4.119 7.134 -0.026) 8.238 6.925 ( 4.119 7.134 0.026) 8.238 7.349 ( -0.667 -1.156 -1.025) 1.682 7.349 ( -0.667 -1.156 1.025) 1.683 7.622 ( 2.310 4.002 -0.863) 4.701 7.622 ( 2.310 4.002 0.863) 4.701 10.462 ( -4.167 -7.218 -0.074) 8.334 10.462 ( -4.167 -7.218 0.074) 8.334 10.592 ( 0.678 1.175 -0.535) 1.458 10.592 ( 0.678 1.175 0.535) 1.458 11.244 ( -7.842 -13.583 -3.037) 15.975 11.244 ( -7.842 -13.583 3.037) 15.975 14.027 ( 4.524 7.836 -0.294) 9.053 14.027 ( 4.524 7.836 0.294) 9.053 15.387 ( -0.270 -0.468 -2.321) 2.383 15.387 ( -0.270 -0.468 2.321) 2.383 15.611 ( -2.271 -3.934 -0.533) 4.574 15.611 ( -2.271 -3.934 0.533) 4.574 ======================= Grid point 616 (80/81) ======================= q-point: ( 0.33 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.306 ( 0.865 5.042 -2.820) 5.841 3.306 ( 0.865 5.042 2.820) 5.841 3.632 ( -1.419 0.924 -1.965) 2.594 3.632 ( -1.419 0.924 1.965) 2.594 3.805 ( 1.308 7.162 -11.721) 13.798 3.805 ( 1.308 7.162 11.721) 13.798 4.765 ( -2.546 15.587 -8.409) 17.893 4.765 ( -2.546 15.587 8.409) 17.893 5.446 ( -0.020 -0.733 -1.170) 1.380 5.446 ( -0.020 -0.733 1.170) 1.380 5.549 ( 4.716 -9.132 -1.602) 10.402 5.549 ( 4.716 -9.132 1.602) 10.402 7.042 ( -0.387 7.841 -0.066) 7.851 7.042 ( -0.387 7.841 0.066) 7.851 7.315 ( 0.914 -4.709 -0.090) 4.798 7.315 ( 0.914 -4.709 0.090) 4.798 7.686 ( 0.423 2.795 -2.546) 3.804 7.686 ( 0.423 2.795 2.546) 3.804 10.354 ( -1.420 -3.249 -1.016) 3.689 10.354 ( -1.420 -3.249 1.016) 3.689 10.648 ( 1.841 2.965 -0.638) 3.548 10.648 ( 1.841 2.965 0.638) 3.548 11.017 ( -2.701 -9.991 -3.009) 10.778 11.017 ( -2.701 -9.991 3.009) 10.778 14.148 ( 0.429 5.977 -0.264) 5.998 14.148 ( 0.429 5.977 0.264) 5.998 15.359 ( -3.521 3.447 -0.389) 4.942 15.359 ( -3.521 3.447 0.389) 4.942 15.568 ( 3.096 -6.805 -0.533) 7.495 15.568 ( 3.096 -6.805 0.533) 7.495 ======================= Grid point 646 (81/81) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.361 ( -0.000 -0.000 0.000) 0.000 3.361 ( -0.000 -0.000 0.000) 0.000 3.624 ( -0.000 -0.000 0.000) 0.000 3.624 ( -0.000 -0.000 0.000) 0.000 3.897 ( -0.000 -0.000 -14.204) 14.204 3.897 ( -0.000 -0.000 14.204) 14.204 4.974 ( -0.000 -0.000 -8.962) 8.962 4.974 ( -0.000 -0.000 8.962) 8.962 5.402 ( -0.000 -0.000 -0.000) 0.000 5.402 ( -0.000 -0.000 0.000) 0.000 5.442 ( -0.000 -0.000 0.000) 0.000 5.442 ( -0.000 -0.000 0.000) 0.000 7.180 ( -0.000 -0.000 0.000) 0.000 7.180 ( 0.000 0.000 -0.000) 0.000 7.208 ( -0.000 -0.000 0.000) 0.000 7.208 ( 0.000 0.000 0.000) 0.000 7.717 ( -0.000 -0.000 -3.228) 3.228 7.717 ( -0.000 -0.000 3.228) 3.228 10.320 ( -0.000 -0.000 -1.369) 1.369 10.320 ( -0.000 -0.000 1.369) 1.369 10.702 ( -0.000 -0.000 -0.000) 0.000 10.702 ( -0.000 -0.000 0.000) 0.000 10.890 ( -0.000 -0.000 0.000) 0.000 10.890 ( -0.000 -0.000 0.000) 0.000 14.214 ( -0.000 -0.000 -0.479) 0.479 14.214 ( -0.000 -0.000 0.479) 0.479 15.439 ( -0.000 -0.000 -0.000) 0.000 15.439 ( -0.000 -0.000 0.000) 0.000 15.451 ( -0.000 -0.000 0.000) 0.000 15.451 ( 0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/27000 10.0 4244.308 4244.308 2896.294 -0.000 -0.000 -0.000 3/27000 20.0 1353.917 1353.917 1233.368 -0.000 -0.000 -0.000 3/27000 30.0 609.093 609.093 501.866 -0.000 -0.000 -0.000 3/27000 40.0 341.539 341.539 253.147 -0.000 -0.000 -0.000 3/27000 50.0 222.104 222.104 150.886 -0.000 -0.000 -0.000 3/27000 60.0 159.792 159.792 101.785 -0.000 -0.000 -0.000 3/27000 70.0 122.945 122.945 74.923 -0.000 -0.000 -0.000 3/27000 80.0 98.980 98.980 58.568 -0.000 -0.000 -0.000 3/27000 90.0 82.280 82.280 47.753 -0.000 -0.000 -0.000 3/27000 100.0 70.057 70.057 40.143 -0.000 -0.000 -0.000 3/27000 110.0 60.781 60.781 34.533 -0.000 -0.000 -0.000 3/27000 120.0 53.545 53.545 30.245 -0.000 -0.000 -0.000 3/27000 130.0 47.773 47.773 26.875 -0.000 -0.000 -0.000 3/27000 140.0 43.081 43.081 24.164 -0.000 -0.000 -0.000 3/27000 150.0 39.206 39.206 21.942 -0.000 -0.000 -0.000 3/27000 160.0 35.960 35.960 20.091 -0.000 -0.000 -0.000 3/27000 170.0 33.206 33.206 18.527 -0.000 -0.000 -0.000 3/27000 180.0 30.845 30.845 17.190 -0.000 -0.000 -0.000 3/27000 190.0 28.799 28.799 16.035 -0.000 -0.000 -0.000 3/27000 200.0 27.011 27.011 15.028 -0.000 -0.000 -0.000 3/27000 210.0 25.436 25.436 14.141 -0.000 -0.000 -0.000 3/27000 220.0 24.038 24.038 13.356 -0.000 -0.000 -0.000 3/27000 230.0 22.789 22.789 12.655 -0.000 -0.000 -0.000 3/27000 240.0 21.667 21.667 12.026 -0.000 -0.000 -0.000 3/27000 250.0 20.653 20.653 11.459 -0.000 -0.000 -0.000 3/27000 260.0 19.733 19.733 10.944 -0.000 -0.000 -0.000 3/27000 270.0 18.893 18.893 10.474 -0.000 -0.000 -0.000 3/27000 280.0 18.124 18.124 10.045 -0.000 -0.000 -0.000 3/27000 290.0 17.418 17.418 9.650 -0.000 -0.000 -0.000 3/27000 300.0 16.766 16.766 9.286 -0.000 -0.000 -0.000 3/27000 310.0 16.162 16.162 8.949 -0.000 -0.000 -0.000 3/27000 320.0 15.602 15.602 8.637 -0.000 -0.000 -0.000 3/27000 330.0 15.080 15.080 8.346 -0.000 -0.000 -0.000 3/27000 340.0 14.593 14.593 8.075 -0.000 -0.000 -0.000 3/27000 350.0 14.138 14.138 7.821 -0.000 -0.000 -0.000 3/27000 360.0 13.711 13.711 7.584 -0.000 -0.000 -0.000 3/27000 370.0 13.309 13.309 7.360 -0.000 -0.000 -0.000 3/27000 380.0 12.932 12.932 7.150 -0.000 -0.000 -0.000 3/27000 390.0 12.575 12.575 6.952 -0.000 -0.000 -0.000 3/27000 400.0 12.238 12.238 6.765 -0.000 -0.000 -0.000 3/27000 410.0 11.920 11.920 6.588 -0.000 -0.000 -0.000 3/27000 420.0 11.618 11.618 6.420 -0.000 -0.000 -0.000 3/27000 430.0 11.331 11.331 6.261 -0.000 -0.000 -0.000 3/27000 440.0 11.058 11.058 6.109 -0.000 -0.000 -0.000 3/27000 450.0 10.798 10.798 5.965 -0.000 -0.000 -0.000 3/27000 460.0 10.551 10.551 5.828 -0.000 -0.000 -0.000 3/27000 470.0 10.315 10.315 5.697 -0.000 -0.000 -0.000 3/27000 480.0 10.089 10.089 5.572 -0.000 -0.000 -0.000 3/27000 490.0 9.874 9.874 5.452 -0.000 -0.000 -0.000 3/27000 500.0 9.667 9.667 5.338 -0.000 -0.000 -0.000 3/27000 510.0 9.470 9.470 5.228 -0.000 -0.000 -0.000 3/27000 520.0 9.280 9.280 5.123 -0.000 -0.000 -0.000 3/27000 530.0 9.098 9.098 5.022 -0.000 -0.000 -0.000 3/27000 540.0 8.923 8.923 4.925 -0.000 -0.000 -0.000 3/27000 550.0 8.754 8.754 4.832 -0.000 -0.000 -0.000 3/27000 560.0 8.592 8.592 4.742 -0.000 -0.000 -0.000 3/27000 570.0 8.436 8.436 4.656 -0.000 -0.000 -0.000 3/27000 580.0 8.286 8.286 4.573 -0.000 -0.000 -0.000 3/27000 590.0 8.141 8.141 4.492 -0.000 -0.000 -0.000 3/27000 600.0 8.001 8.001 4.415 -0.000 -0.000 -0.000 3/27000 610.0 7.866 7.866 4.340 -0.000 -0.000 -0.000 3/27000 620.0 7.736 7.736 4.268 -0.000 -0.000 -0.000 3/27000 630.0 7.609 7.609 4.198 -0.000 -0.000 -0.000 3/27000 640.0 7.487 7.487 4.131 -0.000 -0.000 -0.000 3/27000 650.0 7.369 7.369 4.065 -0.000 -0.000 -0.000 3/27000 660.0 7.255 7.255 4.002 -0.000 -0.000 -0.000 3/27000 670.0 7.144 7.144 3.940 -0.000 -0.000 -0.000 3/27000 680.0 7.036 7.036 3.881 -0.000 -0.000 -0.000 3/27000 690.0 6.932 6.932 3.823 -0.000 -0.000 -0.000 3/27000 700.0 6.831 6.831 3.767 -0.000 -0.000 -0.000 3/27000 710.0 6.732 6.732 3.713 -0.000 -0.000 -0.000 3/27000 720.0 6.637 6.637 3.660 -0.000 -0.000 -0.000 3/27000 730.0 6.544 6.544 3.609 -0.000 -0.000 -0.000 3/27000 740.0 6.454 6.454 3.559 -0.000 -0.000 -0.000 3/27000 750.0 6.366 6.366 3.511 -0.000 -0.000 -0.000 3/27000 760.0 6.281 6.281 3.463 -0.000 -0.000 -0.000 3/27000 770.0 6.198 6.198 3.418 -0.000 -0.000 -0.000 3/27000 780.0 6.117 6.117 3.373 -0.000 -0.000 -0.000 3/27000 790.0 6.038 6.038 3.329 -0.000 -0.000 -0.000 3/27000 800.0 5.961 5.961 3.287 -0.000 -0.000 -0.000 3/27000 810.0 5.887 5.887 3.246 -0.000 -0.000 -0.000 3/27000 820.0 5.814 5.814 3.205 -0.000 -0.000 -0.000 3/27000 830.0 5.743 5.743 3.166 -0.000 -0.000 -0.000 3/27000 840.0 5.673 5.673 3.128 -0.000 -0.000 -0.000 3/27000 850.0 5.606 5.606 3.090 -0.000 -0.000 -0.000 3/27000 860.0 5.539 5.539 3.054 -0.000 -0.000 -0.000 3/27000 870.0 5.475 5.475 3.018 -0.000 -0.000 -0.000 3/27000 880.0 5.412 5.412 2.983 -0.000 -0.000 -0.000 3/27000 890.0 5.350 5.350 2.949 -0.000 -0.000 -0.000 3/27000 900.0 5.290 5.290 2.916 -0.000 -0.000 -0.000 3/27000 910.0 5.231 5.231 2.884 -0.000 -0.000 -0.000 3/27000 920.0 5.174 5.174 2.852 -0.000 -0.000 -0.000 3/27000 930.0 5.117 5.117 2.821 -0.000 -0.000 -0.000 3/27000 940.0 5.062 5.062 2.790 -0.000 -0.000 -0.000 3/27000 950.0 5.008 5.008 2.761 -0.000 -0.000 -0.000 3/27000 960.0 4.956 4.956 2.731 -0.000 -0.000 -0.000 3/27000 970.0 4.904 4.904 2.703 -0.000 -0.000 -0.000 3/27000 980.0 4.853 4.853 2.675 -0.000 -0.000 -0.000 3/27000 990.0 4.804 4.804 2.648 -0.000 -0.000 -0.000 3/27000 1000.0 4.755 4.755 2.621 -0.000 -0.000 -0.000 3/27000 Thermal conductivity related properties were written into "kappa-m15154.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:48:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|